1-[(E)-2-phenylethenyl]-4-(2-phenylethynyl)benzene

• ChemBase ID: 296620
• Molecular Formular: C22H16
• Molecular Mass: 280.36244
• Monoisotopic Mass: 280.12520051
• SMILES: c1ccc(cc1)/C=C/c1ccc(cc1)C#Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=C/c1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C22H16/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/h1-11,13,15-18H/b13-11+
• InChIKey: UIWXLKXVVDEMKD-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-phenylethenyl]-4-(2-phenylethynyl)benzene
• IUPAC Traditional name: 1-[(E)-2-phenylethenyl]-4-(2-phenylethynyl)benzene
• Synonyms: 4-(trans-beta-Styryl)diphenylacetylene; 4-Ethynyl-trans-stilbene; 1-(trans-2-Phenylethenyl)-4-(phenylethynyl)benzene; 1-(反-2-苯基乙烯基)-4-(苯基乙炔基)苯

Database IDs

• CAS Number: 21850-30-6
• MDL Number: MFCD12407077
• PubChem SID: 180682151
• PubChem CID: 5378113

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.4341564
• LogD (pH = 7.4): 6.4341564
• Log P: 6.4341564
• Molar Refractivity: 89.3494 cm^3
• Polarizability: 35.87709 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 212-214°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%