2-(4-phenylphenyl)acetonitrile

• ChemBase ID: 70131
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: C(#N)Cc1ccc(cc1)c1ccccc1
• Canonical SMILES: N#CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H11N/c15-11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: HSZCNGTZJWZAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-phenylphenyl)acetonitrile
• Synonyms: 4-Biphenylacetonitrile; p-PHENYL BENZYL CYANIDE; 4-Phenylbenzyl cyanide; 2-([1,1'-Biphenyl]-4-yl)acetonitrile; 4-(Cyanomethyl)biphenyl; (Biphenyl-4-yl)acetonitrile; 4-联苯乙腈; 4-联苯基乙腈

Database IDs

• CAS Number: 31603-77-7
• MDL Number: MFCD00016403
• Beilstein Number: 1867255
• PubChem SID: 162035856; 24848114
• PubChem CID: 35856

CALCULATED PROPERTIES

• Acid pKa: 14.20356
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3161683
• LogD (pH = 7.4): 3.3161683
• Log P: 3.3161683
• Molar Refractivity: 61.4811 cm^3
• Polarizability: 24.950472 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C(lit.); 93-97°C; 93-97°C
• Boiling Point: 146-150/0.03°C; 146-150°C/0.03mm

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22; 36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5C6H4CH2CN

DETAILS

MP Biomedicals - 05222295

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 133612

Packaging
1, 5 g in glass bottle