3-[(E)-2-phenylethenyl]phenol

• ChemBase ID: 58453
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: c1ccc(cc1O)/C=C/c1ccccc1
• Canonical SMILES: Oc1cccc(c1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H12O/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11,15H/b10-9+
• InChIKey: XBHJTSIYYWRJFQ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-phenylethenyl]phenol
• IUPAC Traditional name: 3-[(E)-2-phenylethenyl]phenol
• Synonyms: 3-[(E)-2-Phenylvinyl]phenol

Database IDs

• CAS Number: 76425-88-2
• MDL Number: MFCD00016459
• PubChem SID: 162063216
• PubChem CID: 5375465

CALCULATED PROPERTIES

• Acid pKa: 9.4194565
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0094695
• LogD (pH = 7.4): 4.005413
• Log P: 4.0095215
• Molar Refractivity: 63.4937 cm^3
• Polarizability: 24.19069 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false