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106-44-5 molecular structure
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4-methylphenol

ChemBase ID: 1462
Molecular Formular: C7H8O
Molecular Mass: 108.13782
Monoisotopic Mass: 108.05751488
SMILES and InChIs

SMILES:
Cc1ccc(O)cc1
Canonical SMILES:
Cc1ccc(cc1)O
InChI:
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKey:
IWDCLRJOBJJRNH-UHFFFAOYSA-N

Cite this record

CBID:1462 http://www.chembase.cn/molecule-1462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylphenol
IUPAC Traditional name
P-cresol
Synonyms
p-Cresol
p-Cresol
4-Hydroxytoluene
4-Methylphenol
P-Cresol
p-Hydroxytoluene
p-Methylphenol
4-Methylphenol
4-Methylphenol
4-甲酚
对甲酚
对甲酚
4-甲酚
对甲基苯酚
CAS Number
106-44-5
EC Number
203-398-6
MDL Number
MFCD00002376
Beilstein Number
1305151
Merck Index
142579
PubChem SID
24901003
160964921
24867841
24882029
24893077
46508410
24866562
PubChem CID
2879
CHEBI ID
17847
CHEMBL
16645
Chemspider ID
13839082
DrugBank ID
DB01688
FEMA ID
2337
KEGG ID
C01468
Unique Ingredient Identifier
1MXY2UM8NV
Wikipedia Title
P-Cresol
Council of Europe Number
619
Flavis Number
4.028

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.357335  H Acceptors
H Donor LogD (pH = 5.5) 2.183096 
LogD (pH = 7.4) 2.1826255  Log P 2.183102 
Molar Refractivity 33.0801 cm3 Polarizability 12.703926 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.95  LOG S -0.67 
Solubility (Water) 2.31e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
2.4 g/100 ml at 40 °C
5.3 g/100 ml at 100 °C in water
expand Show data source
21.5 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
fully miscible in diethyl ether expand Show data source
fully miscible in ethanol expand Show data source
Apperance
colorless prismatic crystals expand Show data source
Melting Point
31-37 °C expand Show data source
32-34 °C(lit.) expand Show data source
32-34°C expand Show data source
32-34°C expand Show data source
32-35 °C expand Show data source
35.5°C expand Show data source
ca. 35.5 °C expand Show data source
Boiling Point
201.8°C expand Show data source
201-202°C expand Show data source
202 °C(lit.) expand Show data source
202°C expand Show data source
ca. 201.9 °C at 101.32 hPa expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
85°C expand Show data source
89°C(192°F) expand Show data source
ca. 86 °C (closed cup) expand Show data source
Auto Ignition Point
1038 °F expand Show data source
ca. 558.9 °C at 101.32 hPa expand Show data source
Density
1.0178 g/cm3 at 20 °C expand Show data source
1.0178 g/ml expand Show data source
1.034 expand Show data source
1.034 g/mL at 25 °C(lit.) expand Show data source
1.0347 g/ml expand Show data source
Refractive Index
1.5395 expand Show data source
Vapor Pressure
.38 hPa at 34.2 °C expand Show data source
1 mmHg ( 20 °C) expand Show data source
Vapor Density
3.72 (air = 1) expand Show data source
3.72 (vs air) expand Show data source
Hydrophobicity(logP)
1.94 [HANSCH,C ET AL. (1995)] expand Show data source
Organoleptic
medicinal expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate, Protect from light expand Show data source
Storage Warning
Light Sensitive expand Show data source
Toxic/Corrosive/Store under Argon/Hygroscopic/Light Sensitive expand Show data source
RTECS
GO6475000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2076 expand Show data source
3455 expand Show data source
UN3455 expand Show data source
MSDS Link
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
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
8 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
24/25-34 expand Show data source
R:24/25-34 expand Show data source
R34 R24 R25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
S:45-36/37/39 expand Show data source
S36 S37 S39 S45 expand Show data source
EU Classification
TC1 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
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
May be fatal if swallowed, inhaled, or absorbed through skin. expand Show data source
NFPA704
NFPA 704 diagram
1
3
0
expand Show data source
Explode Limits
1 % expand Show data source
1.1 %, 150 °F expand Show data source
GHS Hazard statements
H301-H311-H314 expand Show data source
H301-H311-H314-H318 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
P280-P303+P361+P353-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 P3 (EN 143) respirator cartridges expand Show data source
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3455 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥98% expand Show data source
≥98.0% (GC) expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
≥99.7% (GC) expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
JIS special grade expand Show data source
Kosher expand Show data source
NI expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Cation Traces
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤5 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3C6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150721 external link
Purity: 99+%
Semi-solid
DrugBank - DB01688 external link
Item Information
Drug Groups experimental
External Links
Wikipedia
Sigma Aldrich - W233706 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum
Sigma Aldrich - 61035 external link
Physical form
solidified mass or chunks
Sigma Aldrich - C85751 external link
Packaging
2 kg in glass bottle
5, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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