chempirical

2,5-Dichlorobenzoic acid

C7H4Cl2O2CAS 50-79-3191.01 g/mol

Open in Covalent MOL file
OHOClCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H4Cl2O2
Molar mass
191.01 g/mol
Exact mass
189.9588 Da
Melting point
154.4 °C
Boiling point
301 °C
logP
2.69Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
50-79-3
SMILES
O=C(O)c1cc(Cl)ccc1Cl
InChIKey
QVTQYSFCFOGITD-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

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Names and synonyms

2 names
  • Benzoic acid, 2,5-dichloro-
  • NSC 41889

Work with 2,5-Dichlorobenzoic 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-Chlorophthalic acid89-20-375 % similar 5-Chlorosalicylic acid321-14-268 % similar 2-Chloro-5-hydroxybenzoic acid56961-30-968 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-167 % similar 2-Chloro-5-iodobenzoic acid19094-56-566 % similar 5-Bromo-2-chlorobenzoic acid21739-92-466 % similar 2-Bromo-5-chlorobenzoic acid21739-93-566 % similar 2-Chloro-5-fluorobenzoic acid2252-50-866 % similar

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

Same formula

2,6-Dichlorobenzoic acid50-30-6 2,3-Dichlorobenzoic acid50-45-3 2,4-Dichlorobenzoic acid50-84-0 3,5-Dichlorobenzoic acid51-36-5 3,4-Dichlorobenzoic acid51-44-5 3,5-Dichlorosalicylaldehyde90-60-8

Elsewhere

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