4-(4-decylphenyl)benzonitrile

• ChemBase ID: 294005
• Molecular Formular: C23H29N
• Molecular Mass: 319.48306
• Monoisotopic Mass: 319.22999993
• SMILES: N#Cc1ccc(c2ccc(CCCCCCCCCC)cc2)cc1
• Canonical SMILES: CCCCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C23H29N/c1-2-3-4-5-6-7-8-9-10-20-11-15-22(16-12-20)23-17-13-21(19-24)14-18-23/h11-18H,2-10H2,1H3
• InChIKey: GLGZJMAYDWXROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-decylphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-decylphenyl)benzonitrile
• Synonyms: 4'-Decyl-[1,1'-biphenyl]-4-carbonitrile

Database IDs

• CAS Number: 59454-35-2
• PubChem SID: 180679536
• PubChem CID: 101061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.9911065
• LogD (pH = 7.4): 7.9911065
• Log P: 7.9911065
• Molar Refractivity: 103.366 cm^3
• Polarizability: 41.642986 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%