4-(4-hexylphenyl)benzonitrile

• ChemBase ID: 150654
• Molecular Formular: C19H21N
• Molecular Mass: 263.37674
• Monoisotopic Mass: 263.16739968
• SMILES: CCCCCCc1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: CCCCCCc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3
• InChIKey: VADSDVGLFDVIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hexylphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-hexylphenyl)benzonitrile
• Synonyms: 4′-Hexyl-4-biphenylcarbonitrile; 4′-己基-(1,1′-联苯基)-4-腈

Database IDs

• CAS Number: 41122-70-7
• EC Number: 255-228-5
• MDL Number: MFCD00075144
• PubChem SID: 162244815; 24860558
• PubChem CID: 38764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.212832
• LogD (pH = 7.4): 6.212832
• Log P: 6.212832
• Molar Refractivity: 84.962 cm^3
• Polarizability: 34.257793 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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%
• Linear Formula: CH3(CH2)5C6H4C6H4CN

DETAILS

Sigma Aldrich - 338648

Packaging
1 g in glass bottle