4-[4-(4-pentylphenyl)phenyl]benzonitrile

• ChemBase ID: 295841
• Molecular Formular: C24H23N
• Molecular Mass: 325.44612
• Monoisotopic Mass: 325.18304974
• SMILES: CCCCCc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: CCCCCc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C24H23N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h6-17H,2-5H2,1H3
• InChIKey: AITQOXOBSMXBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-pentylphenyl)phenyl]benzonitrile
• IUPAC Traditional name: 4-[4-(4-pentylphenyl)phenyl]benzonitrile
• Synonyms: 4-(4'-n-Pentyl-4-biphenylyl)benzonitrile; 4''-n-Pentyl-p-terphenyl-4-carbonitrile; 4-Cyano-4''-n-pentyl-p-terphenyl; 4"-戊基-4-对三联苯腈

Database IDs

• CAS Number: 54211-46-0
• EC Number: 259-028-9
• MDL Number: MFCD00799423
• PubChem SID: 180681372
• PubChem CID: 104707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.4154887
• LogD (pH = 7.4): 7.4154887
• Log P: 7.4154887
• Molar Refractivity: 105.4972 cm^3
• Polarizability: 43.52786 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%