1,4-bis(2-phenylethynyl)benzene

• ChemBase ID: 296610
• Molecular Formular: C22H14
• Molecular Mass: 278.34656
• Monoisotopic Mass: 278.10955045
• SMILES: c1(ccccc1)C#Cc1ccc(cc1)C#Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C22H14/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
• InChIKey: FPVSTPLZJLYNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-phenylethynyl)benzene
• IUPAC Traditional name: 1,4-bis(2-phenylethynyl)benzene
• Synonyms: 1,4-Bis(phenylethynyl)benzene; 1,4-双(苯乙炔基)苯

Database IDs

• CAS Number: 1849-27-0
• MDL Number: MFCD00160829
• PubChem SID: 180682141
• PubChem CID: 624226

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.2153845
• LogD (pH = 7.4): 6.2153845
• Log P: 6.2153845
• Molar Refractivity: 81.7312 cm^3
• Polarizability: 34.810123 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%