4-(1-phenylethyl)phenol

• ChemBase ID: 110569
• Molecular Formular: C14H14O
• Molecular Mass: 198.26036
• Monoisotopic Mass: 198.10446507
• SMILES: CC(c1ccccc1)c1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)C(c1ccccc1)C
• InChI: InChI=1S/C14H14O/c1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13/h2-11,15H,1H3
• InChIKey: XHASMJXNUHCHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-phenylethyl)phenol
• IUPAC Traditional name: phenol, 4-(1-phenylethyl)-
• Synonyms: 1-(p-HYDROXYPHENYL)1-PHENYLETHANE; 4-(1-phenylethyl)phenol

Database IDs

• CAS Number: 1988-89-2
• MDL Number: MFCD00020181
• PubChem SID: 162095832
• PubChem CID: 94763

CALCULATED PROPERTIES

• Acid pKa: 10.10709
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.048483
• LogD (pH = 7.4): 4.047647
• Log P: 4.0484934
• Molar Refractivity: 62.3247 cm^3
• Polarizability: 24.183222 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.941

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05215564

MP Biomedicals Rare Chemical collection