4-(4-heptylphenyl)benzonitrile

• ChemBase ID: 77109
• Molecular Formular: C20H23N
• Molecular Mass: 277.40332
• Monoisotopic Mass: 277.18304974
• SMILES: N#Cc1ccc(cc1)c1ccc(cc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3
• InChIKey: ZGOWXOZNUNZPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-heptylphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-heptylphenyl)benzonitrile
• Synonyms: 4-Heptyl-[1,1'-biphenyl]-4'-carbonitrile; 4′-Heptyl-4-biphenylcarbonitrile; 4-(4-n-Heptylphenyl)benzonitrile; 4'-n-Heptyl-4-biphenylcarbonitrile; 4-Cyano-4'-n-heptylbiphenyl; 4′-庚基-(1,1′-联苯)-4-腈; 4-庚基-4'-氰基联苯

Database IDs

• CAS Number: 41122-71-8
• EC Number: 255-229-0
• MDL Number: MFCD00074915
• PubChem SID: 24859917; 162041983
• PubChem CID: 170468

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6574006
• LogD (pH = 7.4): 6.6574006
• Log P: 6.6574006
• Molar Refractivity: 89.563 cm^3
• Polarizability: 36.103973 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30-32°C
• Boiling Point: 210-211°C/2mm
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3(CH2)6C6H4C6H4CN

DETAILS

Sigma Aldrich - 330817

Packaging
1 g in glass bottle