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

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-Amino-3-nitrobenzoic acid1588-83-665 % similar 3-Methyl-4-nitrobenzoic acid3113-71-165 % similar 3-Fluoro-4-nitrobenzoic acid403-21-465 % similar 4-Fluoro-3-nitrobenzoic acid453-71-465 % similar

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

Same formula

2-Bromo-3-nitrobenzoic acid573-54-6 2-Bromo-5-nitrobenzoic acid943-14-6

Elsewhere

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