chempirical

3-Chloro-2-nitrobenzoic acid

C7H4ClNO4CAS 4771-47-5201.56 g/mol

Open in Covalent MOL file
OHOClN+OO−
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7H4ClNO4
Molar mass
201.56 g/mol
Exact mass
200.9829 Da
Melting point
238 °C
logP
1.95Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
4771-47-5
SMILES
O=C(O)c1cccc(Cl)c1[N+](=O)[O-]
InChIKey
VCHSXYHBMFKRBK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)

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Names and synonyms

2 names
  • Benzoic acid, 3-chloro-2-nitro-
  • 2-Nitro-3-chlorobenzoic acid

Work with 3-Chloro-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

2-Nitro-1,3-benzenedicarboxylic acid21161-11-579 % similar 3-Fluoro-2-nitrobenzoic acid1000339-51-467 % similar 3-Methyl-2-nitrobenzoic acid5437-38-767 % similar 3-Methoxy-2-nitrobenzoic acid4920-80-363 % similar 1,3-Dichloro-2-nitrobenzene601-88-761 % similar 2-(4-Chloro-3-nitrobenzoyl)benzoic acid85-54-159 % similar 2-Chloro-4-fluoro-5-nitrobenzoic acid114776-15-758 % similar 2-Nitrobenzoic acid552-16-958 % similar

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

Same formula

5-Chloro-2-nitrobenzoic acid2516-95-2 2-Chloro-5-nitrobenzoic acid2516-96-3 2-Chloro-3-nitrobenzoic acid3970-35-2 2-Chloro-6-nitrobenzoic acid5344-49-0 4-Chloro-2-nitrobenzoic acid6280-88-2 4-Nitrophenyl chloroformate7693-46-1 4-Chloro-3-nitrobenzoic acid96-99-1 2-Chloro-4-nitrobenzoic acid99-60-5

Elsewhere

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