chempirical

3-Acetylbenzoic acid

C9H8O3CAS 586-42-5164.16 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C9H8O3
Molar mass
164.16 g/mol
Exact mass
164.0473 Da
Melting point
170–173 °C
logP
1.59Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
586-42-5
SMILES
CC(=O)c1cccc(C(=O)O)c1
InChIKey
CHZPJUSFUDUEMZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Benzoic acid, 3-acetyl-
  • Benzoic acid, m-acetyl-
  • 3′-Carboxyacetophenone
  • m-Acetylbenzoic acid
  • m-Carboxyacetophenone
  • 3-(1-Oxoethyl)benzoic acid
  • NSC 2932

Work with 3-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isophthalic acid121-91-573 % similar 1,3-Diacetylbenzene6781-42-673 % similar 4-Acetylbenzoic acid586-89-066 % similar 3-Hydroxyacetophenone121-71-159 % similar M-Toluic acid99-04-759 % similar 5-Acetylsalicylic acid13110-96-857 % similar 3′-Fluoroacetophenone455-36-756 % similar 3-Fluorobenzoic acid455-38-956 % 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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