chempirical

2-Chloro-3,5-dinitrobenzoic acid

C7H3ClN2O6CAS 2497-91-8246.56 g/mol

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

Properties

Molecular formula
C7H3ClN2O6
Molar mass
246.56 g/mol
Exact mass
245.9680 Da
Melting point
55 °C
logP
1.85Crippen estimate
Polar surface area
123.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
2497-91-8
SMILES
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIKey
ADTKEYLCJYYHHH-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)

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Names and synonyms

3 names
  • Benzoic acid, 2-chloro-3,5-dinitro-
  • 3,5-Dinitro-2-chlorobenzoic acid
  • NSC 4538

Work with 2-Chloro-3,5-dinitrobenzoic 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-Dichloro-3-nitrobenzoic acid88-86-874 % similar 2,4-Dichloro-3,5-dinitrobenzoic acid52729-03-070 % similar 3,5-Dinitrosalicylic acid609-99-468 % similar 2-Bromo-3,5-dinitrobenzoic acid116529-60-366 % similar 2-Methyl-3,5-dinitrobenzoic acid28169-46-266 % similar 2-Chloro-3-nitrobenzoic acid3970-35-265 % similar Picryl chloride88-88-063 % similar 2,5-Dinitrobenzoic acid610-28-663 % similar

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

Same formula

4-Chloro-3,5-dinitrobenzoic acid118-97-8

Elsewhere

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