3-(2-phenylethyl)phenol

• ChemBase ID: 67658
• Molecular Formular: C14H14O
• Molecular Mass: 198.26036
• Monoisotopic Mass: 198.10446507
• SMILES: c1(cc(ccc1)CCc1ccccc1)O
• Canonical SMILES: Oc1cccc(c1)CCc1ccccc1
• InChI: InChI=1S/C14H14O/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11,15H,9-10H2
• InChIKey: AIHZDRMFOVBNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)phenol
• IUPAC Traditional name: 3-(2-phenylethyl)phenol
• Synonyms: 3-Phenethylphenol

Database IDs

• CAS Number: 33675-75-1
• MDL Number: MFCD09030116
• PubChem SID: 162033393
• PubChem CID: 141820

CALCULATED PROPERTIES

• Acid pKa: 10.0970335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2060323
• LogD (pH = 7.4): 4.2051764
• Log P: 4.2060432
• Molar Refractivity: 62.3771 cm^3
• Polarizability: 24.106005 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%