chempirical

5-Chloro-2-nitrobenzoic acid

C7H4ClNO4CAS 2516-95-2201.56 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
138–140 °C
logP
1.95Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
2516-95-2
SMILES
O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey
ZKUYSJHXBFFGPU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO4/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

5 names
  • Benzoic acid, 5-chloro-2-nitro-
  • 2-Nitro-5-chlorobenzoic acid
  • 3-Chloro-6-nitrobenzoic acid
  • 6-Nitro-3-chlorobenzoic acid
  • NSC 59735

Work with 5-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

2,5-Dinitrobenzoic acid610-28-668 % similar 2,5-Dichloro-3-nitrobenzoic acid88-86-868 % similar 5-Hydroxy-2-nitrobenzoic acid610-37-767 % similar 5-Amino-2-nitrobenzoic acid13280-60-965 % similar 5-Methyl-2-nitrobenzoic acid3113-72-265 % similar 5-Fluoro-2-nitrobenzoic acid320-98-965 % similar Ellman'S reagent69-78-365 % similar 2-Nitrobenzoic acid552-16-961 % similar

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

Same formula

2-Chloro-5-nitrobenzoic acid2516-96-3 2-Chloro-3-nitrobenzoic acid3970-35-2 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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