Benzyl alcohol
Properties
- Molecular formula
- C7H8O
- Molar mass
- 108.14 g/mol
- Exact mass
- 108.0575 Da
- Density
- 1.0419 g/mL (at 20 °C)
- Melting point
- −15.2 °C
- Boiling point
- 205.3 °C
- Critical temperature
- 447.0 °C (720.1 K)ChemSep
- Critical pressure
- 43.74 barChemSep
- Acentric factor
- 0.363ChemSep
- Enthalpy of formation (gas)
- −90.25 kJ/molChemSep
- pKa
- 15.4
- Flash point
- 93.3 °C (closed cup)
- Water solubility
- miscible
- logP
- 1.18Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowedAcute toxicity, oral
- H317 May cause an allergic skin reactionSensitization, Skin
- H319 Causes serious eye irritationSerious eye damage/eye irritation
Harmonised EU classification (CLP Annex VI, index 603-057-00-5), via PubChem.
Precautionary statements
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P501
Identifiers
CAS number
100-51-6SMILES
OCc1ccccc1InChIKey
WVDDGKGOMKODPV-UHFFFAOYSA-NInChI
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 4.71 (s, 2H), 2.00 (br s, 1H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.8, 128.5, 127.5, 126.9, 65.5.[M + H]+
[M + H]+ Calcd for C7H9O 109.0648[M + Na]+
[M + Na]+ Calcd for C7H8NaO 131.0467[M − H]−
[M − H]− Calcd for C7H7O 107.0502Elemental analysis
Anal. Calcd for C7H8O: C, 77.75; H, 7.46.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
13 names · show all
- Sunmorl BK 20
- NSC 8044
- TB 13G
- GTA 220
- Benzenemethanol
- Benzenecarbinol
- Phenylcarbinol
- Phenylmethanol
- Phenylmethyl alcohol
- α-Toluenol
- (Hydroxymethyl)benzene
- α-Hydroxytoluene
- Benzylic alcohol
Reactions
Work with Benzyl alcohol
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
[1,1′-Biphenyl]-4-methanol3597-91-970 % similar
1,4-Benzenedimethanol589-29-769 % similar
1,3-Benzenedimethanol626-18-663 % similar
(4-Phenoxyphenyl)methanol2215-78-361 % similar
4-(Phenylthio)benzenemethanol6317-56-261 % similar
3-Biphenylmethanol69605-90-961 % similar
(4-(Benzyloxy)phenyl)methanol836-43-160 % similar
4,4'-Bis(hydroxymethyl)biphenyl1667-12-558 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.