4-(4-butylphenyl)benzonitrile

• ChemBase ID: 77111
• Molecular Formular: C17H17N
• Molecular Mass: 235.32358
• Monoisotopic Mass: 235.13609955
• SMILES: N#Cc1ccc(cc1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3
• InChIKey: PJPLBHHDTUICNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butylphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-butylphenyl)benzonitrile
• Synonyms: 4'-Butyl-[1,1'-biphenyl]-4-carbonitrile; 4-Butyl-[1,1'-biphenyl]-4'-carbonitrile; 4'-n-Butyl-4-biphenylcarbonitrile; 4-(4-n-Butylphenyl)benzonitrile; 4-n-Butyl-4'-cyanobiphenyl; 4-正-丁基-4-氰基联苯

Database IDs

• CAS Number: 52709-83-8
• EC Number: 258-119-0
• MDL Number: MFCD00506009
• PubChem SID: 162041985
• PubChem CID: 104288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3236947
• LogD (pH = 7.4): 5.3236947
• Log P: 5.3236947
• Molar Refractivity: 75.76 cm^3
• Polarizability: 30.565765 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 49-51°C
• Boiling Point: 210-212°C/2mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21-65
• Safety Statements: 9-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H312-H304
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%