2,2-diphenylpropanenitrile

• ChemBase ID: 8796
• Molecular Formular: C15H13N
• Molecular Mass: 207.27042
• Monoisotopic Mass: 207.10479942
• SMILES: c1c(cccc1)C(c1ccccc1)(C#N)C
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)C
• InChI: InChI=1S/C15H13N/c1-15(12-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3
• InChIKey: DPVHBXFSKLKYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenylpropanenitrile
• IUPAC Traditional name: 2,2-diphenylpropanenitrile
• Synonyms: 2,2-Diphenylpropionitrile; 2,2-Diphenylpropionitrile; 2,2-联苯基丙腈; 2,2-二苯基丙腈

Database IDs

• CAS Number: 5558-67-8
• EC Number: 226-925-1
• MDL Number: MFCD00001846
• Beilstein Number: 1955952
• PubChem SID: 24847447; 160972103
• PubChem CID: 79677

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9017475
• LogD (pH = 7.4): 3.9017475
• Log P: 3.9017475
• Molar Refractivity: 76.0098 cm^3
• Polarizability: 25.349623 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-145°C/2mm; 145 °C/2 mmHg(lit.); 145°C/2mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.108; 1.109; 1.109 g/mL at 25 °C(lit.)
• Refractive Index: 1.5720; n20/D 1.572(lit.)

Safety Information

• Storage Warning: TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36; 9-36/37
• TSCA Listed: false; 否
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C(C6H5)2CN

DETAILS

Sigma Aldrich - 121061

Packaging
5 g in glass bottle