2-Bromo-3-nitrobenzoic acid

C₇H₄BrNO₄CAS 573-54-6246.02 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₇H₄BrNO₄
Molar mass: 246.02 g/mol
Exact mass: 244.9324 Da
Melting point: 178–179 °C
logP: 2.06Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 43 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

573-54-6

SMILES

O=C(O)c1cccc([N+](=O)[O-])c1Br

InChIKey

WTDJEGSXLFHZPY-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 2-bromo-3-nitro-
NSC 9006

Reactions

2-BROMO-3-NITROBENZOIC ACID (Benzoic acid, 2-bromo-3-nitro-)product

Work with 2-Bromo-3-nitrobenzoic 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

2-Nitrobenzoic acid552-16-969 % similar 2-Chloro-3-nitrobenzoic acid3970-35-267 % similar 3-Nitrosalicylic acid85-38-167 % similar 2-Methyl-3-nitrobenzoic acid1975-50-465 % similar 2-Amino-3-nitrobenzoic acid606-18-865 % similar 2-Bromo-3,5-dinitrobenzoic acid116529-60-363 % similar 2-Nitro-1,3-benzenedicarboxylic acid21161-11-562 % similar Nitroterephthalic acid610-29-756 % similar

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

Same formula

3-Bromo-4-nitrobenzoic acid101420-81-9 2-Bromo-5-nitrobenzoic acid943-14-6

Elsewhere

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