4-(4-ethylphenyl)benzonitrile

• ChemBase ID: 77113
• Molecular Formular: C15H13N
• Molecular Mass: 207.27042
• Monoisotopic Mass: 207.10479942
• SMILES: N#Cc1ccc(cc1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C15H13N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h3-10H,2H2,1H3
• InChIKey: DLLIPJSMDJCZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-ethylphenyl)benzonitrile
• Synonyms: 4'-Ethyl-[1,1'-biphenyl]-4-carbonitrile; 4-Ethyl-[1,1'-biphenyl]-4'-carbonitrile; 4'-Ethyl-4-biphenylcarbonitrile; 4-(4-Ethylphenyl)benzonitrile; 4-Cyano-4'-ethylbiphenyl; 4'-乙基-4-联二苯腈

Database IDs

• CAS Number: 58743-75-2
• EC Number: 261-414-7
• MDL Number: MFCD00799420
• PubChem SID: 162041987
• PubChem CID: 93890

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4345574
• LogD (pH = 7.4): 4.4345574
• Log P: 4.4345574
• Molar Refractivity: 66.558 cm^3
• Polarizability: 26.874493 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C
• Boiling Point: 202-205°C/3mm

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: 26-36/37
• 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: 97%; 98%; 99%