5-Bromo-2-nitro-benzoic acid

C7H4BrNO4CAS 6950-43-2246.02 g/mol

Open in Covalent MOL file
BrOOHN+OO−
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 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6950-43-2
SMILES
C1=CC(=C(C=C1Br)C(=O)O)[N+](=O)[O-]
InChIKey
FNINYRSNPGPWEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)

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Names and synonyms

1 names
  • 5-Bromo-2-nitrobenzoic acid

Work with 5-Bromo-2-nitro-benzoic 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

4-Bromo-2-nitrobenzoic acid99277-71-178 % similar 5-Hydroxy-2-nitrobenzoic acid610-37-771 % similar 2,5-Dinitrobenzoic acid610-28-668 % similar 5-Amino-2-nitrobenzoic acid13280-60-965 % similar 5-Chloro-2-nitrobenzoic acid2516-95-265 % similar 5-Methyl-2-nitrobenzoic acid3113-72-265 % similar 5-Fluoro-2-nitrobenzoic acid320-98-965 % similar Ellman's reagent69-78-365 % 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 2-Bromo-5-nitrobenzoic acid943-14-6

Elsewhere

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