4-Bromo-3-nitrobenzoic acid

C7H4BrNO4CAS 6319-40-0246.02 g/mol

Open in Covalent MOL file
OOHN+OO−Br
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7H4BrNO4
Molar mass
246.02 g/mol
Exact mass
244.9324 Da
logP
2.06Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
6319-40-0
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])Br
InChIKey
RVCTZJVBWNFYRU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)

Weigh it out

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Work with 4-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

3,4-Dinitrobenzoic acid528-45-074 % similar Nitroterephthalic acid610-29-770 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-068 % similar 4-Chloro-3-nitrobenzoic acid96-99-168 % similar 4-Amino-3-nitrobenzoic acid1588-83-667 % similar 4-Iodo-3-nitrobenzoic acid35674-27-267 % similar 4-Fluoro-3-nitrobenzoic acid453-71-467 % similar 4-Methyl-3-nitrobenzoic acid96-98-067 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-4-nitrobenzoic acid101420-81-9 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 5-Bromo-2-nitro-benzoic acid6950-43-2 2-Bromo-5-nitrobenzoic acid943-14-6

Elsewhere

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