chempirical

4-Chloro-3,5-dinitrobenzoic acid

C7H3ClN2O6CAS 118-97-8246.56 g/mol

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

Properties

Molecular formula
C7H3ClN2O6
Molar mass
246.56 g/mol
Exact mass
245.9680 Da
Melting point
161–163 °C
Boiling point
161.5 °C
logP
1.85Crippen estimate
Polar surface area
123.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
118-97-8
SMILES
O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIKey
PCTFIHOVQYYAMH-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)

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Names and synonyms

4 names
  • Benzoic acid, 4-chloro-3,5-dinitro-
  • 3,5-Dinitro-4-chlorobenzoic acid
  • NSC 76583
  • 4-Chloro-3,5-dinitrobenzenecarboxylic acid

Work with 4-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Chloro-3-(chlorosulfonyl)-5-nitrobenzoic acid22892-95-171 % similar 3-(Aminosulfonyl)-4-chloro-5-nitrobenzoic acid22892-96-269 % similar 4-Chloro-3-nitrobenzoic acid96-99-168 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-467 % similar 2,4-Dichloro-3,5-dinitrobenzoic acid52729-03-064 % similar 2,5-Dichloro-3-nitrobenzoic acid88-86-864 % similar 3,4-Dinitrobenzoic acid528-45-064 % similar Nitroterephthalic acid610-29-761 % similar

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

Same formula

2-Chloro-3,5-dinitrobenzoic acid2497-91-8

Elsewhere

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