3-Amino-5-chlorobenzoic acid

C₇H₆ClNO₂CAS 21961-30-8171.58 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
logP: 1.62Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

21961-30-8

SMILES

Nc1cc(Cl)cc(C(=O)O)c1

InChIKey

ATFAXWNNFCBZNY-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 3-amino-5-chloro-

Work with 3-Amino-5-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

3,5-Dichlorobenzoic acid51-36-571 % similar 3,5-Diaminobenzoic acid535-87-571 % similar 3,5-Dicarboxyaniline99-31-071 % similar 3,5-Diaminobenzoic acid dihydrochloride618-56-465 % similar 3-Bromo-5-chlorobenzoic acid42860-02-661 % similar 3-Chloro-5-hydroxybenzoic Acid53984-36-461 % similar 3-Amino-5-hydroxybenzoic acid76045-71-161 % similar 3-Chloro-5-fluorobenzoic acid25026-64-659 % 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 Methyl 4-chloropicolinate24484-93-3 4-Amino-2-chlorobenzoic acid2457-76-3 4-Amino-3-chlorobenzoic acid2486-71-7 2-Chloro-6-methylpyridine-4-carboxylic acid25462-85-5

Elsewhere

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