chempirical

2-Chloro-6-nitrobenzoic acid

C7H4ClNO4CAS 5344-49-0201.56 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
184–185 °C
logP
1.95Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
5344-49-0
SMILES
O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIKey
JYHOMEFOTKWQPN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)

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Names and synonyms

3 names
  • Benzoic acid, 2-chloro-6-nitro-
  • 1-Chloro-2-carboxy-3-nitrobenzene
  • NSC 1123

Work with 2-Chloro-6-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-Methyl-6-nitrobenzoic acid13506-76-867 % similar 2-Fluoro-6-nitrobenzoic acid385-02-467 % similar 2-Amino-6-nitrobenzoic acid50573-74-567 % similar 2,6-Dichlorobenzoic acid50-30-661 % similar 2-Methyl-3-nitrobenzoic acid1975-50-459 % similar 2-Nitrobenzoic acid552-16-958 % similar 1-Methyl 3-nitro-1,2-benzenedicarboxylate21606-04-258 % similar 2-Nitrochlorobenzene88-73-357 % 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 3-Chloro-2-nitrobenzoic acid4771-47-5 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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