1-[4-(2-phenylethynyl)phenyl]ethan-1-one

• ChemBase ID: 82926
• Molecular Formular: C16H12O
• Molecular Mass: 220.26588
• Monoisotopic Mass: 220.088815
• SMILES: O=C(c1ccc(cc1)C#Cc1ccccc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C16H12O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3
• InChIKey: QCYZMMVPXNWSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-phenylethynyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-phenylethynyl)phenyl]ethanone
• Synonyms: 4-Acetyldiphenylacetylene; 4'-(Phenylethynyl)acetophenone; 1-[4-(2-phenyleth-1-ynyl)phenyl]ethan-1-one; 4-(苯乙炔基)苯乙酮

Database IDs

• CAS Number: 1942-31-0
• MDL Number: MFCD00219774
• PubChem SID: 162070045
• PubChem CID: 2779313

CALCULATED PROPERTIES

• Acid pKa: 16.165987
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6519628
• LogD (pH = 7.4): 3.6519628
• Log P: 3.6519628
• Molar Refractivity: 64.2974 cm^3
• Polarizability: 26.272043 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%