chempirical

3-(Acetyloxy)benzoic acid

C9H8O4CAS 6304-89-8180.16 g/mol

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Carboxylic acidEster

Properties

Molecular formula
C9H8O4
Molar mass
180.16 g/mol
Exact mass
180.0423 Da
Melting point
130 °C
logP
1.31Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
6304-89-8
SMILES
CC(=O)Oc1cccc(C(=O)O)c1
InChIKey
NGMYCWFGNSXLMP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-6(10)13-8-4-2-3-7(5-8)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

6 names
  • Benzoic acid, 3-(acetyloxy)-
  • Benzoic acid, m-hydroxy-, acetate
  • m-Carboxyphenyl acetate
  • 3-Acetoxybenzoic acid
  • m-Acetoxybenzoic acid
  • NSC 43147

Work with 3-(Acetyloxy)benzoic 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

6-(Acetyloxy)-2-naphthalenecarboxylic acid17295-26-068 % similar 1-[3-(Acetyloxy)phenyl]ethanone2454-35-567 % similar 1,3-Dihydroxybenzene diacetate108-58-766 % similar 3-Methoxybenzoic acid586-38-964 % similar 3-Phenoxybenzoic acid3739-38-661 % similar Acetylresorcinol102-29-459 % similar 3-Ethoxybenzoic acid621-51-259 % similar 3-Methylphenyl acetate122-46-357 % similar

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

Same formula

5-Acetylsalicylic acid13110-96-8 p-Hydroxyphenylpyruvic acid156-39-8 Monomethyl terephthalate1679-64-7 (4-Formylphenoxy)acetic acid22042-71-3 P-Acetoxybenzoic acid2345-34-8 Methyl 3-formyl-4-hydroxybenzoate24589-99-9 Phenylmalonic acid2613-89-0 1,3-Benzodioxole-5-acetic acid2861-28-1

Elsewhere

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