chempirical

4-Bromo-2-nitrobenzoic acid

C7H4BrNO4CAS 99277-71-1246.02 g/mol

Open in Covalent MOL file
BrN+OO−OOH
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

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
99277-71-1
SMILES
C1=CC(=C(C=C1Br)[N+](=O)[O-])C(=O)O
InChIKey
ZIRHHEZLJGORGU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)

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Work with 4-Bromo-2-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

Nitroterephthalic acid610-29-773 % similar 2,4-Dinitrobenzoic acid610-30-068 % similar 4-Fluoro-2-nitrobenzoic acid394-01-467 % similar 4-Amino-2-nitrobenzoic acid610-36-665 % similar 4-Chloro-2-nitrobenzoic acid6280-88-265 % similar 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-464 % similar 2-Nitrobenzoic acid552-16-961 % similar 2-Nitro-4-trifluoromethylbenzoic acid320-94-560 % 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 4-Bromo-3-nitrobenzoic acid6319-40-0 5-Bromo-2-nitro-benzoic acid6950-43-2

Elsewhere

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