2,2-diphenylacetonitrile

• ChemBase ID: 103218
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: N#CC(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
• InChIKey: NEBPTMCRLHKPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenylacetonitrile
• IUPAC Traditional name: diphenylacetonitrile
• Synonyms: Diphenylacetonitrile; Diphenylmethyl cyanide; DIPHENYLACETONITRILE; 2,2-Diphenylacetonitrile; 二苯乙腈

Database IDs

• CAS Number: 86-29-3
• EC Number: 201-662-5
• MDL Number: MFCD00001862
• Beilstein Number: 1911160
• Merck Index: 143316
• PubChem SID: 162091255; 24847068; 24866727; 24862124
• PubChem CID: 6837

CALCULATED PROPERTIES

• Acid pKa: 13.5417385
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3457332
• LogD (pH = 7.4): 3.345733
• Log P: 3.3457332
• Molar Refractivity: 61.0144 cm^3
• Polarizability: 23.503498 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73 °C(lit.); 72-74 °C; 72-76°C
• Boiling Point: 181 °C/12 mmHg(lit.); 181°C/12mm
• Flash Point: 120°C(248°F)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AL9800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%; 99%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: (C6H5)2CHCN

DETAILS

MP Biomedicals - 02150970

Crystalline
Used in synthesis of methadone,
antispasmodics and other pharmaceuticals.

Sigma Aldrich - 112127

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 35993

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH