3-benzylbenzene-1,2-diol

• ChemBase ID: 88390
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: Oc1c(cccc1O)Cc1ccccc1
• Canonical SMILES: Oc1c(cccc1O)Cc1ccccc1
• InChI: InChI=1S/C13H12O2/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10/h1-8,14-15H,9H2
• InChIKey: PIZHUNHHRDTULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylbenzene-1,2-diol
• IUPAC Traditional name: 3-benzylbenzene-1,2-diol
• Synonyms: 3-Benzylbenzene-1,2-diol; 3-Benzylcatechol; 2,3-Dihydroxydiphenylmethane

Database IDs

• CAS Number: 70764-01-1
• PubChem SID: 162075349
• PubChem CID: 21679669

CALCULATED PROPERTIES

• Acid pKa: 9.42617
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.457858
• LogD (pH = 7.4): 3.4538653
• Log P: 3.457909
• Molar Refractivity: 59.757 cm^3
• Polarizability: 22.904718 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant