chempirical

2-Chloro-3-nitrobenzoic acid

C7H4ClNO4CAS 3970-35-2201.56 g/mol

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

Properties

Molecular formula
C7H4ClNO4
Molar mass
201.56 g/mol
Exact mass
200.9829 Da
Melting point
183.5 °C
logP
1.95Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
3970-35-2
SMILES
O=C(O)c1cccc([N+](=O)[O-])c1Cl
InChIKey
JRQDVRIQJJPHEQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)

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Names and synonyms

3 names
  • Benzoic acid, 2-chloro-3-nitro-
  • 2-Chloro-3-carboxynitrobenzene
  • NSC 92742

Work with 2-Chloro-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

2-Nitrobenzoic acid552-16-971 % similar 3-Nitrosalicylic acid85-38-168 % similar 2-Methyl-3-nitrobenzoic acid1975-50-467 % similar 2-Bromo-3-nitrobenzoic acid573-54-667 % similar 2-Amino-3-nitrobenzoic acid606-18-867 % similar 2-Chloro-3,5-dinitrobenzoic acid2497-91-865 % similar 2,5-Dichloro-3-nitrobenzoic acid88-86-865 % similar 2-Nitro-1,3-benzenedicarboxylic acid21161-11-564 % 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 3-Chloro-2-nitrobenzoic acid4771-47-5 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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