4-phenylbenzonitrile

• ChemBase ID: 9433
• Molecular Formular: C13H9N
• Molecular Mass: 179.21726
• Monoisotopic Mass: 179.07349929
• SMILES: C(#N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H
• InChIKey: BPMBNLJJRKCCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzonitrile
• IUPAC Traditional name: 4-phenylbenzonitrile
• Synonyms: 4-phenylbenzonitrile; 4-Biphenylcarbonitrile; 4-Cyanobiphenyl; 4-Cyanobiphenyl; 4-Cyanobiphenyl; Biphenyl-4-carbonitrile; 4-Phenylbenzonitrile; 4-Phenylbenzonitrile; Biphenyl-4-carbonitrile; 4-氰基联苯; 4-氰基联苯; 联苯腈; 4-苯基苯腈

Database IDs

• CAS Number: 2920-38-9
• EC Number: 220-860-2
• MDL Number: MFCD00001821
• Beilstein Number: 1907924
• PubChem SID: 160972740; 24853474
• PubChem CID: 18021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4765673
• LogD (pH = 7.4): 3.4765673
• Log P: 3.4765673
• Molar Refractivity: 56.9158 cm^3
• Polarizability: 23.270674 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87 °C(lit.); 85-87°C; 85-87°C; 86 - 88°C
• Flash Point: >110°C(230°F)
• Hydrophobicity(logP): 3.463

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22
• Safety Statements: 36/37; 9-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 95%
• Impurities: 5% 4-bromobiphenyl
• Linear Formula: C6H5C6H4CN

DETAILS

MP Biomedicals - 05215911

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 225029

Packaging
10 g in poly bottle
50 g in glass bottle