4-Acetylbenzoic acid
Properties
- Molecular formula
- C9H8O3
- Molar mass
- 164.16 g/mol
- Exact mass
- 164.0473 Da
- Melting point
- 208 °C
- Boiling point
- 207 °C
- logP
- 1.59Crippen estimate
- Polar surface area
- 54.4 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H315 Causes skin irritation12.5% of notifiers
- H319 Causes serious eye irritation12.5% of notifiers
- H335 May cause respiratory irritation10.7% of notifiers
Aggregated from 56 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
586-89-0SMILES
CC(=O)c1ccc(C(=O)O)cc1InChIKey
QBHDSQZASIBAAI-UHFFFAOYSA-NInChI
InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Benzoic acid, 4-acetyl-
- Benzoic acid, p-acetyl-
- p-Acetylbenzoic acid
- p-Carboxyacetophenone
- 4-Carboxyacetophenone
- 4-(1-Oxoethyl)benzoic acid
- NSC 16644
Work with 4-Acetylbenzoic acid
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
Terephthalic acid100-21-068 % similar
1,4-Diacetylbenzene1009-61-668 % similar
3-Acetylbenzoic acid586-42-566 % similar
Tetrakis(4-carboxyphenyl)ethylene1351279-73-660 % similar
[P-Terphenyl]-4,4''-dicarboxylic acid13653-84-460 % similar
4,4'-Diacetylbiphenyl787-69-960 % similar
[1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-260 % similar
5-Acetylsalicylic acid13110-96-859 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.