3-Amino-4-bromobenzoic acid

C₇H₆BrNO₂CAS 2840-29-1216.03 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₆BrNO₂
Molar mass: 216.03 g/mol
Exact mass: 214.9582 Da
logP: 1.73Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed95.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2840-29-1

SMILES

Nc1cc(C(=O)O)ccc1Br

InChIKey

TZFJADFQEBASQU-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(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

1 names

Benzoic acid, 3-amino-4-bromo-

Work with 3-Amino-4-bromobenzoic 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

4-Amino-3-bromobenzoic acid6311-37-175 % similar 3,4-Dibromobenzoic acid619-03-468 % similar 3,4-Diaminobenzoic acid619-05-668 % similar 2-Aminoterephthalic acid10312-55-766 % similar 2,2'-Diamino-[1,1'-biphenyl]-4,4'-dicarboxylic acid41738-56-166 % similar 4-Bromo-1,3-benzenedicarboxylic acid6939-93-164 % similar 4-Bromo-3-hydroxybenzoic acid14348-38-062 % similar 3-Amino-4-hydroxybenzoic acid1571-72-862 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrobenzyl bromide100-11-8 5-Bromo-2-methoxypyridine-3-carbaldehyde103058-87-3 2-(5-Bromopyridin-2-yl)acetic acid192642-85-6 2-Amino-6-bromobenzoic acid20776-48-1 2-Amino-4-bromobenzoic acid20776-50-5 2-Amino-3-bromobenzoic acid20776-51-6 2-Bromo-isonicotinic acid methyl ester26156-48-9 Methyl 6-bromo-2-pyridinecarboxylate26218-75-7

Elsewhere

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