4-(4-propylphenyl)benzonitrile

• ChemBase ID: 77112
• Molecular Formular: C16H15N
• Molecular Mass: 221.297
• Monoisotopic Mass: 221.12044949
• SMILES: N#Cc1ccc(cc1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3
• InChIKey: XFMPTZWVMVMELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-propylphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-propylphenyl)benzonitrile
• Synonyms: 4'-n-Propyl-4-biphenylcarbonitrile; 4-(4-n-Propylphenyl)benzonitrile; 4-Cyano-4'-n-propylbiphenyl; 4'-Propyl-[1,1'-biphenyl]-4-carbonitrile; 4-Propyl-[1,1'-biphenyl]-4'-carbonitrile; 4-氰基-4'-丙基联苯

Database IDs

• CAS Number: 58743-76-3
• EC Number: 261-415-2
• MDL Number: MFCD00505987
• PubChem SID: 162041986
• PubChem CID: 93891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.879126
• LogD (pH = 7.4): 4.879126
• Log P: 4.879126
• Molar Refractivity: 71.159 cm^3
• Polarizability: 28.71997 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 99%