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108-95-2 molecular structure
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phenol

ChemBase ID: 2952
Molecular Formular: C6H6O
Molecular Mass: 94.11124
Monoisotopic Mass: 94.04186481
SMILES and InChIs

SMILES:
Oc1ccccc1
Canonical SMILES:
Oc1ccccc1
InChI:
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey:
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

Cite this record

CBID:2952 http://www.chembase.cn/molecule-2952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenol
IUPAC Traditional name
phenol
Synonyms
Benzenol
Hydrozybenzene
NSC 36808
Phenol, Glass Distilled Under Argon
Phenol, ACS
Carbolic acid
benzenod
phenylic acid
hydroxybenzend
Hydroxybenzene
PHENOL, ULTRA PURE
Phenol
Phenol stock solution
Phenol solution
Pandy′s reagent
Oxybenzene
Phenic Acid
Phenyl Hydrate
PHENOL ACS REAGENT GRADE
Phenol solution
Phenol
Liquified Phenol
Phenol, detached crystals
苯酚, ACS
Phenol stock solution
Pandy′s reagent
苯酚 溶液
羟基苯
苯酚
苯酚 溶液
液状苯酚
苯酚, 分离晶体
CAS Number
108-95-2
EC Number
200-835-2
203-632-7
200-659-6
MDL Number
MFCD00002143
Beilstein Number
6428463
969616
Merck Index
147241
PubChem SID
24849858
24901564
24898145
24898669
24887209
24851141
24898550
24898492
24862085
24898435
46508193
24887208
24864936
24870066
24899028
24872221
24860293
160966399
24872095
24849857
24854550
24859715
24874429
24849856
PubChem CID
996
CHEBI ID
15882
ATC CODE
N01BX03
R02AA19
C05BB05
D08AE03
CHEMBL
14060
Chemspider ID
971
DrugBank ID
DB03255
FEMA ID
3223
KEGG ID
D06536
Unique Ingredient Identifier
339NCG44TV
Wikipedia Title
Phenol
Council of Europe Number
11811
Flavis Number
4.041

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.01615  H Acceptors
H Donor LogD (pH = 5.5) 1.6696674 
LogD (pH = 7.4) 1.6686368  Log P 1.6696805 
Molar Refractivity 28.0389 cm3 Polarizability 10.938309 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.39  LOG S -0.31 
Solubility (Water) 4.66e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
8.3 g/100 mL (20 °C) in water expand Show data source
H2O: soluble0.5 M at 20 °C, clear, colorless expand Show data source
Apperance
Crystalline expand Show data source
crystalline (detached) expand Show data source
crystalline (loose) expand Show data source
faintly yellow cast in container expand Show data source
faintly yellow liquid expand Show data source
liquid expand Show data source
loose crystals expand Show data source
Solid melt expand Show data source
Transparent crystalline solid expand Show data source
Melting Point
39-41 °C expand Show data source
39-42 °C expand Show data source
40.5°C expand Show data source
40.5°C expand Show data source
40.5-41.5 °C expand Show data source
40.9 °C expand Show data source
40-42 °C expand Show data source
40-42 °C(lit.) expand Show data source
40-43°C expand Show data source
Boiling Point
180-181 °C expand Show data source
181 °C expand Show data source
181.7°C expand Show data source
181.8 °C at 1013 hPa expand Show data source
181°C expand Show data source
182 °C(lit.) expand Show data source
Flash Point
174 °F expand Show data source
174.2 °F expand Show data source
2 °C expand Show data source
35.6 °F expand Show data source
79 °C (closed cup) expand Show data source
79 °C expand Show data source
79°C (174.2°F) expand Show data source
79°C(175°F) expand Show data source
Auto Ignition Point
1319 °F expand Show data source
715 °C expand Show data source
Density
1.07 g/cm3 expand Show data source
1.07 g/mL at 25 °C(lit.) expand Show data source
1.071 expand Show data source
1.071 g/cm3 at 25 °C expand Show data source
1.071 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.48 expand Show data source
n20/D 1.527 expand Show data source
n20/D 1.53 expand Show data source
Vapor Pressure
.48 hPa at 20 °C expand Show data source
0.09 psi ( 55 °C) expand Show data source
0.36 mmHg ( 20 °C) expand Show data source
Vapor Density
3.24 (vs air) expand Show data source
Partition Coefficient
Log P(oct) = 1.47 expand Show data source
Absorption Wavelength
270.75 nm expand Show data source
pKa
9.95 (in water),
29.1 (in acetonitrile)
expand Show data source
Dipole Moment
1.7 D expand Show data source
Odor
Sweet and tarry expand Show data source
Transition Temperature
freezing point ≥40.5 °C expand Show data source
solidification point ≥40 °C expand Show data source
solidification point ≥40.5 °C expand Show data source
pH
~7.8(aqueous phase) expand Show data source
3.0-6.0 (25 °C, 0.5 M in H2O) expand Show data source
Storage Condition
Room Temperature (15-30°C), Store Under Nitrogen expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Air Sensitive expand Show data source
Hygroscopic expand Show data source
RTECS
SJ3325000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Muta. Cat. 3 expand Show data source
Toxic Toxic (T) expand Show data source
Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1230 expand Show data source
1648 expand Show data source
1671 expand Show data source
2821 expand Show data source
UN1671 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
11-23/24/25-39/23/24/25 expand Show data source
23/24/25-34-48/20/21/22-68 expand Show data source
23/24/25-39/23/24/25 expand Show data source
R:24/25-34 expand Show data source
R23/R24/R25-R34-R48/R20/R21/R22-R68 expand Show data source
Safety Statements
16-36/37 expand Show data source
24/25-26-28-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
36/37-45 expand Show data source
7-16-36/37-45 expand Show data source
S:28-45 expand Show data source
S1/2-S24/S25-S26-S28-S36/S37/S39-S45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
153 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
2
3
COR
expand Show data source
Explode Limits
8.6 % expand Show data source
GHS Hazard statements
301, 311, 314, 331, 341, 373 expand Show data source
H225-H302-H312-H319-H332 expand Show data source
H301 + H311 + H331-H314-H341-H373 expand Show data source
H301-H311-H314-H330-H341-H373 expand Show data source
H301-H311-H314-H331-H341-H373 expand Show data source
H301-H311-H331-H314-H341-H373 expand Show data source
H301-H311-H331-H370 expand Show data source
GHS Precautionary statements
261, 280, 301+310, 305+351+338, 310 expand Show data source
P210-P280-P305 + P351 + P338 expand Show data source
P260-P280-P284-P301 + P310-P305 + P351 + P338-P310 expand Show data source
P260-P280-P301 + P310-P311 expand Show data source
P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges expand Show data source
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
UN 1648 3/PG 2 expand Show data source
UN 1671 6.1/PG 2 expand Show data source
UN 2821 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
room temp expand Show data source
Purity
≥99% expand Show data source
~73% (T) expand Show data source
~90% (T) expand Show data source
~99% expand Show data source
≥89.0% expand Show data source
≥96.0% (calc. on dry substance, T) expand Show data source
≥98.0% expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
≥99.7% (GC) expand Show data source
88.0-92.0% (alkalimetric) expand Show data source
95+% expand Show data source
99.0-100.5% expand Show data source
99.0-100.5% (calc. on H2O free substance) expand Show data source
99.5%, unstab. expand Show data source
99.5-100.5% (GC) expand Show data source
99+% expand Show data source
99+%, stab. expand Show data source
Concentration
100 mg/dL expand Show data source
100 ng/μL in acetonitrile expand Show data source
500 μg/mL in methanol expand Show data source
5000 μg/mL in methanol expand Show data source
in H2O expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
analytical standard expand Show data source
for molecular biology expand Show data source
Halal expand Show data source
JIS special grade expand Show data source
Kosher expand Show data source
NI expand Show data source
PESTANAL®, analytical standard expand Show data source
puriss. expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
REAGENT expand Show data source
reagent grade expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
standard expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1 mL expand Show data source
vial of 1000 mg expand Show data source
Suitability
complies for identity (USP) expand Show data source
corresponds for identity expand Show data source
in accordance for appearance of solution expand Show data source
meets USP testing specifications expand Show data source
suitable for 2001 per NIOSH expand Show data source
suitable for 32 per OSHA expand Show data source
suitable for RNA purification expand Show data source
suitable for TO-8 per EPA - TO expand Show data source
Ignition Residue
≤0.05% expand Show data source
Evaporation Residue
≤0.01% expand Show data source
≤0.05% expand Show data source
Description
does not contain preservative expand Show data source
Impurities
~10% water expand Show data source
~10%(water) expand Show data source
≤0.0003% heavy metals (as Pb) expand Show data source
≤0.001% heavy metals (as Pb) expand Show data source
≤0.01% non-volatile matter expand Show data source
≤0.03% non-volatile matter expand Show data source
≤0.05% m-cresol (GC) expand Show data source
≤0.05% non-volatile matter expand Show data source
≤0.05% o-cresol (GC) expand Show data source
≤0.05% p-cresol (GC) expand Show data source
≤0.2% water expand Show data source
≤0.2% water (Karl Fischer) expand Show data source
≤0.3% water (Karl Fischer) expand Show data source
≤0.5% water expand Show data source
≤2 ppm Mg expand Show data source
≤5 ppm Pb expand Show data source
8-11% water (Karl Fischer) expand Show data source
acidic reac. Impurities, in accordance expand Show data source
DNases, none detected expand Show data source
insoluble matter, passes filter test expand Show data source
organic volatile impurities, in accordance (GC) expand Show data source
phosphatases, none detected expand Show data source
proteases, none detected expand Show data source
residual solvents, complies expand Show data source
RNases, none detected expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Al: ≤5 mg/kg expand Show data source
As: ≤0.1 mg/kg expand Show data source
Ba: ≤0.0005% expand Show data source
Ba: ≤5 mg/kg expand Show data source
Bi: ≤0.0005% expand Show data source
Bi: ≤5 mg/kg expand Show data source
Ca: ≤0.001% expand Show data source
Ca: ≤10 mg/kg expand Show data source
Cd: ≤0.0005% expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤0.0005% expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤0.0005% expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤0.0005% expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤0.0005% expand Show data source
Fe: ≤1 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤0.005% expand Show data source
K: ≤50 mg/kg expand Show data source
Li: ≤0.0005% expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: ≤0.0005% expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤0.0005% expand Show data source
Mn: ≤5 mg/kg expand Show data source
Mo: ≤0.0005% expand Show data source
Mo: ≤5 mg/kg expand Show data source
Na: ≤0.005% expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤0.0005% expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤0.0005% expand Show data source
Pb: ≤5 mg/kg expand Show data source
Sr: ≤0.0005% expand Show data source
Sr: ≤5 mg/kg expand Show data source
Zn: ≤0.0005% expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤5 mg/kg expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
Contains
~0.1% 8-hydroxyquinoline as preservative expand Show data source
~0.15% H3PO2 as antioxidant expand Show data source
~0.15% hypophosphorous acid as stabilizer expand Show data source
0.15% H3PO2 as stabilizer expand Show data source
hypophosphorous as stabilizer expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Purified By
redistillation expand Show data source
Quality
meets analytical specification of Ph. Eur., BP, USP expand Show data source
TE-saturated expand Show data source
Ash
≤0.05% expand Show data source
Feature
standard type calibration expand Show data source
Clarity of solution
passes test expand Show data source
Product Line
BioUltra expand Show data source
abs.
absorption0.5M/294 nm, H2O cut-off expand Show data source
Linear Formula
C6H5OH expand Show data source
Empirical Formula (Hill Notation)
C6H6O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02194011 external link
Molecular Biology Reagent Purity: 99+% Melting Point: 40.0°C Water: <0.5% Heavy Metals: <0.01% Distilled in glass into argon purged containers to yield a highly purified phenol for critical nucleic acid extractions. Useful for extraction of viral, plasmid and phage DNAs, and to solubilize and dissociate proteins.
MP Biomedicals - 04800673 external link
m.p. 40.0°C Water: <0.5% Heavy Metals: <0.01% Distilled in glass into argon purged containers to yield a highly purified phenol for critical nucleic acid extractions. Useful for extraction of viral, plasmid and phage DNAs, and to solubilize and dissociate proteins.
MP Biomedicals - 04800672 external link
m.p. 40.0°C Water: <0.5% Heavy Metals: <0.01% Distilled in glass into argon purged containers to yield a highly purified phenol for critical nucleic acid extractions. Useful for extraction of viral, plasmid and phage DNAs, and to solubilize and dissociate proteins.
MP Biomedicals - 02191423 external link
ACS Reagent Grade
Water: <0.5%
MP Biomedicals - 04818048 external link
m.p. 40.0°C Water: <0.5% Heavy Metals: <0.01% Distilled in glass into argon purged containers to yield a highly purified phenol for critical nucleic acid extractions. Useful for extraction of viral, plasmid and phage DNAs, and to solubilize and dissociate proteins.
DrugBank - DB03255 external link
Item Information
Drug Groups experimental
Description An antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. It has been used to disinfect skin and to relieve itching. (From Martindale, The Extra Pharmacopoeia, 30th ed, p801)
External Links
Drugs.com
Sigma Aldrich - P4682 external link
包装
100, 400 mL in glass bottle
Sigma Aldrich - 46344 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 52463 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 77608 external link
Other Notes
For the preparation of DNA 1; Large- and small-scale phenol extractions2
Sigma Aldrich - 35952 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - P3653 external link
包装
500 g in glass bottle
Sigma Aldrich - W322318 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - 109843 external link
Packaging
500 g in glass bottle
Sigma Aldrich - 77607 external link
Caution
according to temperature, a small quantity of an overlaid aqueous phase may form
General description
saturated with 10 mM TRIS buffer pH 8.0 and 1 mM EDTA
Other Notes
RNA fingerprinting - preparation of the E. coli tRNA carrier1
Sigma Aldrich - P4557 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
For DNA extractions requiring higher pH, includes a separate bottle of equilibration buffer to adjust the phenol phase to pH 7.9 ± 0.2.
包装
100, 400 mL in glass bottle
Sigma Aldrich - 242322 external link
Packaging
1.5 kg in glass bottle
25, 500 g in glass bottle
Sigma Aldrich - 328111 external link
Packaging
100, 500 g in glass bottle
Sigma Aldrich - P1037 external link
包装
在氮气下再次蒸馏并用棕色瓶包装。
Sigma Aldrich - 16018 external link
Packaging
bottled under inert gas
Sigma Aldrich - 24-1405 external link
Suitability
for biological purposes
Sigma Aldrich - 24-1420 external link
Suitability
nucleic acid purification
Sigma Aldrich - 24-1410 external link
Suitability
amino acid analysis
Sigma Aldrich - 185450 external link
Packaging
100, 500 g in poly bottle
2.5 kg in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 48688 external link
Application
Phenol
Sigma Aldrich - P9346 external link
包装
100, 500 mL in glass bottle
Toronto Research Chemicals - P318000 external link
Purified for molecular genetics applications.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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