3-(2-chlorophenyl)benzene-1,2-diol

• ChemBase ID: 1692
• Molecular Formular: C12H9ClO2
• Molecular Mass: 220.65166
• Monoisotopic Mass: 220.02910721
• SMILES: c1(c(O)c(O)ccc1)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1c1cccc(c1O)O
• InChI: InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H
• InChIKey: SNGROCQMAKYWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)benzene-1,2-diol
• IUPAC Traditional name: 2'-chlorobiphenyl-2,3-diol
• Synonyms: 2'-Chloro-Biphenyl-2,3-Diol

Database IDs

• PubChem SID: 46508203; 160965149
• PubChem CID: 178518

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.032542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6172588
• LogD (pH = 7.4): 3.6074486
• Log P: 3.6173851
• Molar Refractivity: 59.9608 cm^3
• Polarizability: 24.359735 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -3.32
• Solubility (Water): 1.05e-01 g/l

DETAILS

DrugBank - DB01925

Drug information: experimental