2-Acetylbenzoic acid
Properties
- Molecular formula
- C9H8O3
- Molar mass
- 164.16 g/mol
- Exact mass
- 164.0473 Da
- Melting point
- 114.5 °C
- Boiling point
- 110–112 °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 irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation87.5% of notifiers
Aggregated from 8 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
577-56-0SMILES
CC(=O)c1ccccc1C(=O)OInChIKey
QDAWXRKTSATEOP-UHFFFAOYSA-NInChI
InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(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
9 names
- Benzoic acid, 2-acetyl-
- Benzoic acid, o-acetyl-
- o-Acetylbenzoic acid
- o-Carboxyacetophenone
- 2′-Carboxyacetophenone
- NSC 407680
- o-Acetophenonecarboxylic acid
- 2-Acetophenonecarboxylic acid
- 2-(1-Oxoethyl)-1-benzoic acid
Work with 2-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
1,2-Diacetylbenzene704-00-771 % similar
Phthalic acid88-99-371 % similar
4-Acetyl-1-naphthalenecarboxylic acid131986-05-570 % similar
Ammonium phthalate523-24-063 % similar
2-Acetyl-3-pyridinecarboxylic acid89942-59-659 % similar
Diphenic acid482-05-357 % similar
2'-Hydroxyacetophenone104809-67-857 % similar
o-Toluic acid118-90-157 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.