3-phenylbenzene-1,2-diol

• ChemBase ID: 2633
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c1c(c(c(cc1)O)O)c1ccccc1
• Canonical SMILES: Oc1c(O)cccc1c1ccccc1
• InChI: InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H
• InChIKey: YKOQAAJBYBTSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbenzene-1,2-diol
• IUPAC Traditional name: biphenyl-2,3-diol; 2,3-dihydroxybiphenyl
• Synonyms: Biphenyl-2,3-Diol; 2,3-Biphenyldiol; 3-Phenylpyrocatechol; 2,3-Dihydroxy-biphenyl; 2,3-苯基对苯二酚; 3-苯基邻苯二酚; 2,3-二羟基联苯

Database IDs

• CAS Number: 1133-63-7
• MDL Number: MFCD00155166
• Beilstein Number: 1869593
• PubChem SID: 46507022; 24850477; 160966082
• PubChem CID: 254

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0132449
• LogD (pH = 7.4): 3.0058165
• Log P: 3.0133405
• Molar Refractivity: 55.156 cm^3
• Polarizability: 22.541216 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.46
• LOG S: -2.53
• Solubility (Water): 5.52e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 108-113 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (HPLC)
• Grade: for GC derivatization
• Empirical Formula (Hill Notation): C12H10O2

DETAILS

DrugBank - DB02923

Drug information: experimental