4-(4-cyanophenyl)benzonitrile

• ChemBase ID: 145898
• Molecular Formular: C14H8N2
• Molecular Mass: 204.22672
• Monoisotopic Mass: 204.06874827
• SMILES: c1cc(ccc1C#N)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C14H8N2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H
• InChIKey: KAXYYLCSSXFXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyanophenyl)benzonitrile
• IUPAC Traditional name: 4-(4-cyanophenyl)benzonitrile
• Synonyms: 4,4′-Biphenyldicarbonitrile; [1,1'-Biphenyl]-4,4'-dicarbonitrile; 4,4'-Dicyanobiphenyl; Biphenyl-4,4'-dicarbonitrile; 4,4′-联苯甲腈; 4,4'-联苯二甲腈

Database IDs

• CAS Number: 1591-30-6
• EC Number: 216-468-6
• MDL Number: MFCD00013805
• Beilstein Number: 1869917
• PubChem SID: 24878764; 162240098
• PubChem CID: 15321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3326635
• LogD (pH = 7.4): 3.3326635
• Log P: 3.3326635
• Molar Refractivity: 62.6374 cm^3
• Polarizability: 25.032423 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-236°C; 236-240 °C(lit.)

Safety Information

• RTECS: DV2625000
• 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; 20/22
• Safety Statements: 36; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: NCC6H4C6H4CN

DETAILS

Sigma Aldrich - 544450

Packaging
1, 5 g in glass bottle