1-ethynyl-4-(4-propylphenyl)benzene

• ChemBase ID: 797474
• Molecular Formular: C17H16
• Molecular Mass: 220.30894
• Monoisotopic Mass: 220.12520051
• SMILES: c1(ccc(cc1)c1ccc(cc1)CCC)C#C
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)C#C
• InChI: InChI=1S/C17H16/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h2,6-13H,3,5H2,1H3
• InChIKey: ZBSZCHDBZRCUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-(4-propylphenyl)benzene
• IUPAC Traditional name: 1-ethynyl-4-(4-propylphenyl)benzene
• Synonyms: 4-Ethynyl-4'-propyl-1,1'-Biphenyl

Database IDs

• CAS Number: 918826-32-1

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1738653
• LogD (pH = 7.4): 5.1738653
• Log P: 5.1738653
• Molar Refractivity: 70.6097 cm^3
• Polarizability: 29.532307 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%; 98%