1-(2-phenylethyl)-4-(2-phenylethynyl)benzene

• ChemBase ID: 296598
• Molecular Formular: C22H18
• Molecular Mass: 282.37832
• Monoisotopic Mass: 282.14085058
• SMILES: c1ccc(cc1)CCc1ccc(cc1)C#Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C22H18/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H,11,13H2
• InChIKey: GXNVEXGZHSEHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-4-(2-phenylethynyl)benzene
• IUPAC Traditional name: 1-(2-phenylethyl)-4-(2-phenylethynyl)benzene
• Synonyms: 4-Phenethyldiphenylacetylene; 4-Phenylethynylbibenzyl; 1-(2-Phenylethyl)-4-(phenylethynyl)benzene; 1-(2-苯乙基)-4-(苯乙炔基)苯

Database IDs

• CAS Number: 906650-60-0
• MDL Number: MFCD12407075
• PubChem SID: 180682129
• PubChem CID: 20724073

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6306777
• LogD (pH = 7.4): 6.6306777
• Log P: 6.6306777
• Molar Refractivity: 88.2328 cm^3
• Polarizability: 35.779934 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 104-106°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%