4-Acetylbenzoic acid

C₉H₈O₃CAS 586-89-0164.16 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Identifiers

CAS number

586-89-0

SMILES

CC(=O)c1ccc(C(=O)O)cc1

InChIKey

QBHDSQZASIBAAI-UHFFFAOYSA-N

InChI

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 [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-260 % similar 5-Acetylsalicylic acid13110-96-859 % similar 1,1′-(Oxydi-4,1-phenylene)bis[ethanone]2615-11-459 % similar Piceol99-93-459 % similar P-Toluic acid99-94-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Carbic anhydride129-64-6 trans-3-Hydroxycinnamic acid14755-02-3 Methyl phenylglyoxylate15206-55-0 Phenylpyruvic acid156-06-9 Methyl 4-formylbenzoate1571-08-0 2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-9 Himic anhydride2746-19-2 1,4-Benzodioxan-6-carboxaldehyde29668-44-8

Elsewhere

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