Phenyl acetate
Properties
- Molecular formula
- C8H8O2
- Molar mass
- 136.15 g/mol
- Exact mass
- 136.0524 Da
- Density
- 1.073 g/mL (at 20 °C)
- Melting point
- −30 °C
- Boiling point
- 196 °C
- Critical temperature
- 414.0 °C (687.1 K)ChemSep
- Critical pressure
- 35.87 barChemSep
- Acentric factor
- 0.416ChemSep
- Enthalpy of formation (gas)
- −279.70 kJ/molChemSep
- Flash point
- 80 °C
- Water solubility
- miscible
- logP
- 1.61Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed65.8% of notifiers
- H412 Harmful to aquatic life with long lasting effects32.6% of notifiers
Aggregated from 322 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P270, P273, P301+P317, P330, P501
Identifiers
CAS number
122-79-2SMILES
CC(=O)Oc1ccccc1InChIKey
IPBVNPXQWQGGJP-UHFFFAOYSA-NInChI
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.39 (t, J = 7.7 Hz, 2H), 7.23 (tt, J = 7.7, 1.6 Hz, 1H), 7.11 (dd, J = 7.7, 1.6 Hz, 2H), 2.29 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.5, 150.6, 129.3, 125.7, 121.5, 20.3.[M + H]+
[M + H]+ Calcd for C8H9O2 137.0597[M + Na]+
[M + Na]+ Calcd for C8H8NaO2 159.0417[M − H]−
[M − H]− Calcd for C8H7O2 135.0452Elemental analysis
Anal. Calcd for C8H8O2: C, 70.58; H, 5.92.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- Acetic acid, phenyl ester
- Phenol acetate
- (Acetyloxy)benzene
- Acetoxybenzene
- NSC 27795
- 2-Acetoxybenzene
Work with Phenyl acetate
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
Hydroquinone diacetate1205-91-077 % similar
p-Phenylphenyl acetate148-86-777 % similar
1,3-Dihydroxybenzene diacetate108-58-772 % similar
4,4'-Diacetoxybiphenyl32604-29-868 % similar
3-Methylphenyl acetate122-46-366 % similar
4-Methylphenyl acetate140-39-663 % similar
p-Aminophenyl acetate13871-68-661 % similar
4-Fluorophenyl acetate405-51-661 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.