4-phenylbenzene-1,2-diol

• ChemBase ID: 5122
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c1(cc(O)c(O)cc1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1O)c1ccccc1
• InChI: InChI=1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H
• InChIKey: QDNPCYCBQFHNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzene-1,2-diol
• IUPAC Traditional name: 4-phenylcatechol
• Synonyms: 1,1'-BIPHENYL-3,4-DIOL

Database IDs

• PubChem SID: 160968552; 99443949
• PubChem CID: 7075

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.189631
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0132525
• LogD (pH = 7.4): 3.0063944
• Log P: 3.0133405
• Molar Refractivity: 55.156 cm^3
• Polarizability: 22.535778 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.51
• LOG S: -2.64
• Solubility (Water): 4.26e-01 g/l

DETAILS

DrugBank - DB07478

Drug information: experimental