4-(4-pentylphenyl)benzonitrile

• ChemBase ID: 77110
• Molecular Formular: C18H19N
• Molecular Mass: 249.35016
• Monoisotopic Mass: 249.15174961
• SMILES: N#Cc1ccc(cc1)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3
• InChIKey: HHPCNRKYVYWYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-pentylphenyl)benzonitrile
• IUPAC Traditional name: 4-cyano-4'-pentylbiphenyl
• Synonyms: 4'-Amyl-4-biphenylcarbonitrile; 4'-Pentyl-4-biphenylcarbonitrile; 4-Amyl-4'-cyanobiphenyl; 4-Cyano-4'-pentylbiphenyl; 4'-n-Pentyl-4-biphenylcarbonitrile; 4-(4-n-Pentylphenyl)benzonitrile; 4-Cyano-4'-n-pentylbiphenyl; 4-Cyano-4-pentylbiphenyl; 4-Pentyl-4-cyanobiphenyl; 5CB; 4′-Pentyl-4-biphenylcarbonitrile; 4-Pentyl-[1,1'-biphenyl]-4'-carbonitrile; 4-氰基-4'-戊基联苯; 4′-正戊基-[1,1′-联二苯]-4-腈

Database IDs

• CAS Number: 40817-08-1
• EC Number: 255-093-2
• MDL Number: MFCD00036350
• PubChem SID: 24859381; 162041984
• PubChem CID: 92319
• Chemspider ID: 83347
• Wikipedia Title: 4-Cyano-4'-pentylbiphenyl

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7682633
• LogD (pH = 7.4): 5.7682633
• Log P: 5.7682633
• Molar Refractivity: 80.361 cm^3
• Polarizability: 32.411716 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colorless if isotropic or cloudy white if nematic; liquid crystal (nematic)
• Melting Point: 22-23°C
• Boiling Point: 140-150 °C/0.5 mmHg(lit.); 212-215°C/3mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.008; 1.008 g/mL at 25 °C(lit.)
• Refractive Index: 1.5330; n20/D 1.532(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-36; 9-26-36/37-60
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3(CH2)4C6H4C6H4CN

DETAILS

Sigma Aldrich - 328510

Packaging
1 g in glass bottle