chempirical

2-Bromo-5-nitrobenzoic acid

C7H4BrNO4CAS 943-14-6246.02 g/mol

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

Properties

Molecular formula
C7H4BrNO4
Molar mass
246.02 g/mol
Exact mass
244.9324 Da
Melting point
180–181 °C
logP
2.06Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
943-14-6
SMILES
O=C(O)c1cc([N+](=O)[O-])ccc1Br
InChIKey
UVFWYVCDRKRAJH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)

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Names and synonyms

2 names
  • Benzoic acid, 2-bromo-5-nitro-
  • NSC 52211

Work with 2-Bromo-5-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

2,5-Dinitrobenzoic acid610-28-668 % similar 5-Nitrosalicylic acid96-97-967 % similar 2-Methyl-5-nitrobenzoic acid1975-52-665 % similar 2-Chloro-5-nitrobenzoic acid2516-96-365 % similar 2-Amino-5-nitrobenzoic acid616-79-565 % similar 2,4-Dinitrobenzoic acid610-30-064 % similar 2-Amino-4-nitrobenzoic acid619-17-063 % similar 2-Hydroxy-4-nitrobenzoic acid619-19-263 % similar

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

Same formula

3-Bromo-4-nitrobenzoic acid101420-81-9 2-Bromo-3-nitrobenzoic acid573-54-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook