3-benzylphenol

• ChemBase ID: 67662
• Molecular Formular: C13H12O
• Molecular Mass: 184.23378
• Monoisotopic Mass: 184.088815
• SMILES: c1(cc(ccc1)Cc1ccccc1)O
• Canonical SMILES: Oc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C13H12O/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2
• InChIKey: JKFDELMIGLPLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylphenol
• IUPAC Traditional name: 3-benzylphenol
• Synonyms: 3-Benzylphenol

Database IDs

• CAS Number: 22272-48-6
• MDL Number: MFCD00036116
• PubChem SID: 162033397
• PubChem CID: 140897

CALCULATED PROPERTIES

• Acid pKa: 10.037868
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.761462
• LogD (pH = 7.4): 3.7604816
• Log P: 3.7614746
• Molar Refractivity: 57.7761 cm^3
• Polarizability: 22.338469 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

Product Information

• Purity: 95+%; 97%