chempirical

2,4-Dichloro-3,5-dinitrobenzoic acid

C7H2Cl2N2O6CAS 52729-03-0281.00 g/mol

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

Properties

Molecular formula
C7H2Cl2N2O6
Molar mass
281.00 g/mol
Exact mass
279.9290 Da
Melting point
210–211 °C
logP
2.51Crippen estimate
Polar surface area
123.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
52729-03-0
SMILES
O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
InChIKey
OCJYCLPVZHBZRL-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2N2O6/c8-4-2(7(12)13)1-3(10(14)15)5(9)6(4)11(16)17/h1H,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Benzoic acid, 2,4-dichloro-3,5-dinitro-
  • NSC 76602

Work with 2,4-Dichloro-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

2,4-Dichloro-5-fluoro-3-nitrobenzoic acid106809-14-771 % similar 2-Chloro-3,5-dinitrobenzoic acid2497-91-870 % similar 2,5-Dichloro-3-nitrobenzoic acid88-86-870 % similar 4-Chloro-3,5-dinitrobenzoic acid118-97-864 % similar 2-Chloro-3-nitrobenzoic acid3970-35-261 % similar 5-Chloro-2-nitrobenzoic acid2516-95-260 % similar 4-Chloro-2-nitrobenzoic acid6280-88-260 % similar 2-Chloro-4-fluoro-5-nitrobenzoic acid114776-15-759 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook