4-(4-octylphenyl)benzonitrile

• ChemBase ID: 77108
• Molecular Formular: C21H25N
• Molecular Mass: 291.4299
• Monoisotopic Mass: 291.19869981
• SMILES: N#Cc1ccc(cc1)c1ccc(cc1)CCCCCCCC
• Canonical SMILES: CCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3
• InChIKey: CSQPODPWWMOTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-octylphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-octylphenyl)benzonitrile
• Synonyms: 4-Cyano-4'-n-octylbiphenyl; 4'-n-Octylbiphenyl-4-carbonitrile; 4′-Octyl-4-biphenylcarbonitrile; 4-Octyl-[1,1'-biphenyl]-4'-carbonitrile; 4'-正辛基联苯基-4-甲腈; 4′-正辛基-4-氰基联苯

Database IDs

• CAS Number: 52709-84-9
• EC Number: 258-120-6
• MDL Number: MFCD00075146
• PubChem SID: 24860562; 162041982
• PubChem CID: 104289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1019692
• LogD (pH = 7.4): 7.1019692
• Log P: 7.1019692
• Molar Refractivity: 94.164 cm^3
• Polarizability: 37.95024 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Melting Point: 20-22°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: DV1764400
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H332-H335; 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)7C6H4C6H4CN

DETAILS

Sigma Aldrich - 338680

Frequently Asked Questions
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Packaging
1 g in glass bottle