3-Bromo-4-nitrobenzoic acid

C₇H₄BrNO₄CAS 101420-81-9246.02 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
logP: 2.06Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed88.9% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

101420-81-9

SMILES

C1=CC(=C(C=C1C(=O)O)Br)[N+](=O)[O-]

InChIKey

KKPPNEJUUOQRLE-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrNO4/c8-5-3-4(7(10)11)1-2-6(5)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

1 names

3-Bromo-4-nitrobenzoic acid 97

Work with 3-Bromo-4-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

3,4-Dinitrobenzoic acid528-45-077 % similar Nitroterephthalic acid610-29-768 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-067 % similar 3-Hydroxy-4-nitrobenzoic acid619-14-767 % similar 4-Chloro-3-nitrobenzoic acid96-99-167 % similar 4-Amino-3-nitrobenzoic acid1588-83-665 % similar 3-Methyl-4-nitrobenzoic acid3113-71-165 % similar 4-Iodo-3-nitrobenzoic acid35674-27-265 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-2,6-pyridinedicarboxylic Acid162102-81-0 2-Bromo-4-nitrobenzoic acid16426-64-5 3-Bromo-2-hydroxy-5-nitrobenzaldehyde16789-84-7 2-Bromo-3-nitrobenzoic acid573-54-6 3-Bromo-5-nitrobenzoic acid6307-83-1 4-Bromo-3-nitrobenzoic acid6319-40-0 5-Bromo-2-nitro-benzoic acid6950-43-2 2-Bromo-5-nitrobenzoic acid943-14-6

Elsewhere

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