chempirical

2,5-Dichloro-3-nitrobenzoic acid

C7H3Cl2NO4CAS 88-86-8236.00 g/mol

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

Properties

Molecular formula
C7H3Cl2NO4
Molar mass
236.00 g/mol
Exact mass
234.9439 Da
Melting point
220 °C
logP
2.60Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
88-86-8
SMILES
O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIKey
AUAXYMOBWXOEQD-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)

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Names and synonyms

3 names
  • Benzoic acid, 2,5-dichloro-3-nitro-
  • Dinoben
  • 3-Nitro-2,5-dichlorobenzoic acid

Work with 2,5-Dichloro-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-Chloro-3,5-dinitrobenzoic acid2497-91-874 % similar 2,4-Dichloro-3,5-dinitrobenzoic acid52729-03-070 % similar 5-Chloro-2-nitrobenzoic acid2516-95-268 % similar 4-Chloro-2-nitrobenzoic acid6280-88-268 % similar 2-Chloro-3-nitrobenzoic acid3970-35-265 % similar 4-Chloro-3,5-dinitrobenzoic acid118-97-864 % similar 2,3,5-Trichlorobenzoic acid50-73-756 % similar 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid106809-14-756 % similar

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

Elsewhere

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