3-Acetamidobenzoic acid

C9H9NO3CAS 587-48-4179.17 g/mol

Open in Covalent MOL file
OHNOOH
Carboxylic acid

Properties

Molecular formula
C9H9NO3
Molar mass
179.17 g/mol
Exact mass
179.0582 Da
Melting point
240–245 °C
logP
1.99Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 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
587-48-4
SMILES
CC(O)=Nc1cccc(C(=O)O)c1
InChIKey
RGDPZMQZWZMONQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

Weigh it out

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

Names and synonyms

7 names
  • Benzoic acid, 3-(acetylamino)-
  • Benzoic acid, m-acetamido-
  • 3-(Acetylamino)benzoic acid
  • m-Acetylaminobenzoic acid
  • 1-Acetylamino-3-carboxybenzene
  • 3-Acetylaminobenzoic acid
  • NSC 4001

Work with 3-Acetamidobenzoic 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

N-(3-Acetylphenyl)acetamide7463-31-271 % similar Acedoben556-08-165 % similar Isophthalic acid121-91-558 % similar 3-Isothiocyanatobenzoic acid2131-63-756 % similar N-(3-Fluorophenyl)acetamide351-28-056 % similar N-(3-Methylphenyl)acetamide537-92-856 % similar 3-Acetylbenzoic acid586-42-556 % similar N-(3-Chlorophenyl)acetamide588-07-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-1,3-Benzodioxol-5-ylacetamide13067-19-1 Methyl 2-acetylpyridine-4-carboxylate138715-82-9 (4-(Hydroxyimino)methyl)-2-methylbenzoic acid1437051-93-8 3-(4-Nitrophenyl)-2-propen-1-ol1504-63-8 3′-Nitropropiophenone17408-16-1 3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione21715-90-2 1-(6-Amino-1,3-benzodioxol-5-yl)ethanone28657-75-2 1-Methoxy-3-(2-nitrovinyl)benzene3179-09-7

Elsewhere

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