4-(2-phenylethynyl)phenol

• ChemBase ID: 264228
• Molecular Formular: C14H10O
• Molecular Mass: 194.2286
• Monoisotopic Mass: 194.07316494
• SMILES: C(#Cc1ccccc1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C14H10O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H
• InChIKey: NVUNTCDLAQYNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethynyl)phenol
• IUPAC Traditional name: 4-(2-phenylethynyl)phenol
• Synonyms: 4-(2-phenylethynyl)phenol

Database IDs

• MDL Number: MFCD13196287
• PubChem SID: 164320138
• PubChem CID: 11008807

CALCULATED PROPERTIES

• Acid pKa: 9.581333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.790714
• LogD (pH = 7.4): 3.787915
• Log P: 3.7907498
• Molar Refractivity: 55.8755 cm^3
• Polarizability: 23.136343 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 4.113

Product Information

• Purity: 95%