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95-48-7 molecular structure
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2-methylphenol

ChemBase ID: 103131
Molecular Formular: C7H8O
Molecular Mass: 108.13782
Monoisotopic Mass: 108.05751488
SMILES and InChIs

SMILES:
Cc1c(O)cccc1
Canonical SMILES:
Cc1ccccc1O
InChI:
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChIKey:
QWVGKYWNOKOFNN-UHFFFAOYSA-N

Cite this record

CBID:103131 http://www.chembase.cn/molecule-103131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylphenol
IUPAC Systematic name
2-Methylphenol
IUPAC Traditional name
o-cresol
Synonyms
o-Cresol
2-Methylphenol
2-Methylphenol
o-CRESOL
2-Hydroxytoluene
o-Cresol
2-Methylphenol
2-甲酚
邻甲酚
邻甲酚
2-甲酚
邻甲基苯酚
CAS Number
95-48-7
EC Number
202-423-8
MDL Number
MFCD00002226
Beilstein Number
506917
Merck Index
142579
PubChem SID
24893074
24867813
24893075
24901727
162090620
24872972
PubChem CID
335
CHEBI ID
28054
CHEMBL
46931
Chemspider ID
13835772
FEMA ID
3480
Gmelin ID
101619
KEGG ID
C01542
MeSH Name
2-Cresol
Unique Ingredient Identifier
YW84DH5I7U
Wikipedia Title
O-Cresol
Council of Europe Number
618
Flavis Number
4.027

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.374498  H Acceptors
H Donor LogD (pH = 5.5) 2.1830962 
LogD (pH = 7.4) 2.1826441  Log P 2.183102 
Molar Refractivity 33.0801 cm3 Polarizability 12.70544 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
31 g dm-3 (at 40 °C) in water expand Show data source
Miscible (at 30 °C) in diethyl ether expand Show data source
Miscible (at 30 °C) in ethanol expand Show data source
Apperance
Colorless crystals expand Show data source
white to brown expand Show data source
Melting Point
29-31 °C expand Show data source
29-31 °C(lit.) expand Show data source
30.85°C (304K) expand Show data source
30-34°C expand Show data source
31 °C expand Show data source
31°C expand Show data source
Boiling Point
190.85°C (464K) expand Show data source
190-192°C expand Show data source
191 °C at 1013 hPa expand Show data source
191 °C(lit.) expand Show data source
191°C expand Show data source
Flash Point
177.8 °F expand Show data source
81 °C (closed cup and DIN 51758) expand Show data source
81 °C expand Show data source
81°C(177°F) expand Show data source
Auto Ignition Point
1110 °F expand Show data source
555 °C expand Show data source
598.9 °C expand Show data source
Density
1.0465 g cm-3 expand Show data source
1.0465 g/cm3 at 20 °C expand Show data source
1.0465 g/ml expand Show data source
1.048 expand Show data source
1.048 g/mL at 25 °C expand Show data source
Refractive Index
1.5353 expand Show data source
n20/D 1.541-1.550 expand Show data source
Vapor Pressure
.24 hPa at 20 °C expand Show data source
0.3 mmHg ( 20 °C) expand Show data source
1 mmHg ( 38.2 °C) expand Show data source
40 Pa (at 20 °C) expand Show data source
Vapor Density
3.7 (air = 1) expand Show data source
3.72 (vs air) expand Show data source
Partition Coefficient
1.962 expand Show data source
pKa
10.316 expand Show data source
pKb
3.681 expand Show data source
Viscosity
35.06 cP (at 45 °C) expand Show data source
Heat Capacity
154.56 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-3.6936 MJ mol-1 expand Show data source
Std enthalpy of formation
-204.3 kJ mol-1 expand Show data source
Std molar entropy
165.44 J K-1 mol-1 expand Show data source
Transition Temperature
solidification point ≥30 °C expand Show data source
Organoleptic
musty; medicinal expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
GO6300000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2076 expand Show data source
2076, 3455 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
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
R24/25, R34 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
S:45-36/37/39 expand Show data source
S1/2, S36/37/39, 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
EU Index
604-004-00-9 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
2
3
0
expand Show data source
Explode Limits
1.47 %, 148 °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 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
RID/ADR
UN 3455 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
>98% expand Show data source
≥97.0% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99% (GC) expand Show data source
≥99.5% (GC) expand Show data source
≥99.7% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
Kosher expand Show data source
NI expand Show data source
puriss. expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
reagent grade expand Show data source
ReagentPlus® expand Show data source
SAJ first grade 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
Impurities
≤0.05% non-volatile matter expand Show data source
≤0.2% water (Karl Fischer) 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 Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150720 external link
Purity: >98%
This material is a semi-solid due to its low m.p. (30-32°C).
MP Biomedicals - 05207935 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W348007 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum
Sigma Aldrich - C85719 external link
Packaging
1 kg in glass bottle
Sigma Aldrich - 61000 external link
Physical form
solidified mass or chunks
Sigma Aldrich - C85700 external link
Packaging
1 kg in Sure/Seal™
100, 500 g in Sure/Seal™
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C85700.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C85700.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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