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100-51-6 molecular structure
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phenylmethanol

ChemBase ID: 105712
Molecular Formular: C7H8O
Molecular Mass: 108.13782
Monoisotopic Mass: 108.05751488
SMILES and InChIs

SMILES:
OCc1ccccc1
Canonical SMILES:
OCc1ccccc1
InChI:
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey:
WVDDGKGOMKODPV-UHFFFAOYSA-N

Cite this record

CBID:105712 http://www.chembase.cn/molecule-105712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenylmethanol
IUPAC Traditional name
benzyl alcohol
Synonyms
phenylmethanol
Benzyl alcohol, ACS
BENZYL ALCOHOL, USP/N.F
Benzene Carbinol
Benzenemethanol
Benzoyl Alcohol
Hydroxytoluene
aplha-Hydroxytoluene
Phenolcarbinol
Phenylcarbinol
Phenyl Methanol
Phenylmethyl Alcohol
alpha-Toluenol
BENZYL ALCOHOL
BENZYL ALCOHOL ACS REAGENT GRADE
Benzyl alcohol
Alcohol benzylicus
苯甲醇, ACS
苯甲醇
苯甲醇
苄醇
CAS Number
100-51-6
EC Number
202-859-9
MDL Number
MFCD00004599
Beilstein Number
878307
Merck Index
141124
PubChem SID
24867866
24900875
162092393
24848025
24865125
24846793
24900876
24854469
24858412
PubChem CID
244
CHEBI ID
17987
CHEMBL
720
Chemspider ID
13860335
FEMA ID
2137
KEGG ID
D00077
Unique Ingredient Identifier
LKG8494WBH
Wikipedia Title
Benzyl_alcohol
Council of Europe Number
58
Flavis Number
2.01
E Number
E1519

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.019332  H Acceptors
H Donor LogD (pH = 5.5) 1.205896 
LogD (pH = 7.4) 1.205896  Log P 1.205896 
Molar Refractivity 32.8739 cm3 Polarizability 12.794039 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble33 mg/mL at 20 °C, clear, colorless expand Show data source
H2O: soluble33 mg/mL, clear, colorless expand Show data source
Apperance
APHA: ≤20 expand Show data source
Liquid expand Show data source
Melting Point
-15°C expand Show data source
-15.3 °C expand Show data source
-15°C expand Show data source
-16--13 °C(lit.) expand Show data source
Boiling Point
203-205 °C(lit.) expand Show data source
205 °C expand Show data source
205°C expand Show data source
205.4 °C at 1013 hPa expand Show data source
205°C expand Show data source
Flash Point
100°C(212°F) expand Show data source
101 °C (closed cup) expand Show data source
204.8 °F expand Show data source
96 °C expand Show data source
Auto Ignition Point
436 °C (817 °F) expand Show data source
817 °F expand Show data source
Density
1.044 g cm-3 expand Show data source
1.0442 g/cm3 at 22.5 °C expand Show data source
1.045 expand Show data source
1.045 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5400 expand Show data source
n20/D 1.539(lit.) expand Show data source
n20/D 1.539-1.541 expand Show data source
n20/D 1.541 expand Show data source
Vapor Pressure
.03 hPa at 20 °C expand Show data source
13.3 mmHg ( 100 °C) expand Show data source
3.75 mmHg ( 77 °C) expand Show data source
Vapor Density
3.7 (vs air) expand Show data source
3.72 (air = 1) expand Show data source
pKa
15.4 expand Show data source
Organoleptic
berry; cherry; grapefruit; citrus; walnut expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
DN3150000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
1 expand Show data source
Risk Statements
20/22 expand Show data source
R:20/22 expand Show data source
Safety Statements
26 expand Show data source
S:26 expand Show data source
TSCA Listed
expand Show data source
EU Index
603-057-00-5 expand Show data source