4-Amino-3-chlorobenzoic acid

C₇H₆ClNO₂CAS 2486-71-7171.58 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₆ClNO₂
Molar mass: 171.58 g/mol
Exact mass: 171.0087 Da
Melting point: 225.5–227 °C
logP: 1.62Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed93% of notifiers
H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H335 May cause respiratory irritation95.3% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2486-71-7

SMILES

Nc1ccc(C(=O)O)cc1Cl

InChIKey

YIYBPEDZAUFQLO-UHFFFAOYSA-N

InChI

InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)

Weigh it out

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

Names and synonyms

3 names

NSC 212132
Benzoic acid, 4-amino-3-chloro-
3-Chloro-4-aminobenzoic acid

Work with 4-Amino-3-chlorobenzoic 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 acid2840-28-075 % similar 3,4-Dichlorobenzoic acid51-44-568 % similar 3,4-Diaminobenzoic acid619-05-668 % similar 4-Amino-3-hydroxybenzoic acid2374-03-062 % similar 3-Chloro-4-hydroxybenzoic acid3964-58-762 % similar 2-Aminoterephthalic acid10312-55-761 % similar 2,2'-Diamino-[1,1'-biphenyl]-4,4'-dicarboxylic acid41738-56-161 % similar 4-Amino-3,5-dichlorobenzoic acid56961-25-261 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrobenzyl chloride100-14-1 2-Chloro-4-nitrotoluene121-86-8 1-Chloro-2-methyl-4-nitrobenzene13290-74-9 2-Amino-6-chlorobenzoic acid2148-56-3 3-Amino-5-chlorobenzoic acid21961-30-8 Methyl 4-chloropicolinate24484-93-3 4-Amino-2-chlorobenzoic acid2457-76-3 2-Chloro-6-methylpyridine-4-carboxylic acid25462-85-5

Elsewhere

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