chempirical

2-(3-Amino-4-chlorobenzoyl)benzoic acid

C14H10ClNO3CAS 118-04-7275.69 g/mol

Open in Covalent MOL file
NH2OOOHCl
Aryl halideCarboxylic acidKetonePrimary amine

Properties

Molecular formula
C14H10ClNO3
Molar mass
275.69 g/mol
Exact mass
275.0349 Da
Melting point
181.5–182 °C
logP
2.85Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Identifiers

CAS number
118-04-7
SMILES
Nc1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl
InChIKey
MQECGSWGDQIHHD-UHFFFAOYSA-N
InChI
InChI=1S/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19)

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Names and synonyms

7 names
  • Benzoic acid, 2-(3-amino-4-chlorobenzoyl)-
  • Benzoic acid, o-(3-amino-4-chlorobenzoyl)-
  • o-(3-Amino-4-chlorobenzoyl)benzoic acid
  • 3′-Amino-4′-chloro-o-benzoylbenzoic acid
  • 4-Chloro-3-aminobenzophenone-2′-carboxylic acid
  • 2-[(3-Amino-4-chlorophenyl)carbonyl]benzoic acid
  • NSC 74496

Work with 2-(3-Amino-4-chlorobenzoyl)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

3-Amino-4-chlorobenzoic acid2840-28-068 % similar 2-(4-Chloro-3-nitrobenzoyl)benzoic acid85-54-164 % similar 2-(4-Chlorobenzoyl)benzoic acid85-56-361 % similar 2-(2-Aminobenzoyl)benzoic acid1147-43-960 % similar 2-Benzoylbenzoic acid85-52-956 % similar 2-(4-Hydroxybenzoyl)benzoic acid85-57-455 % similar 2-Amino-3-chlorobenzoic acid6388-47-254 % similar 2-(4-Fluorobenzoyl)benzoic acid7649-92-553 % similar

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

Elsewhere

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