2-(dimethylamino)-2-phenylacetonitrile

• ChemBase ID: 110693
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: CN(C)C(C#N)c1ccccc1
• Canonical SMILES: CN(C(c1ccccc1)C#N)C
• InChI: InChI=1S/C10H12N2/c1-12(2)10(8-11)9-6-4-3-5-7-9/h3-7,10H,1-2H3
• InChIKey: PAGHXXKYFBGJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(dimethylamino)-2-phenylacetonitrile
• Synonyms: α-DIMETHYLAMINOPHENYLACETONITRILE; N,N-Dimethyl-2-phenylglycinonitrile; α-N,N-Dimethylaminophenylacetonitrile; alpha-(N,N-Dimethylamino)phenylacetonitrile; N,N-二甲基-2-苯基甘氨酸腈; α-N,N-二甲氨基苯乙腈; α-(N,N-二甲氨基)苯乙腈

Database IDs

• CAS Number: 827-36-1
• MDL Number: MFCD00013810
• PubChem SID: 24880242; 162088963
• PubChem CID: 13227

CALCULATED PROPERTIES

• Acid pKa: 14.964304
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.516945
• LogD (pH = 7.4): 1.6603588
• Log P: 1.662531
• Molar Refractivity: 49.4099 cm^3
• Polarizability: 19.078053 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90 °C(lit.); 88-90°C/2mm
• Flash Point: 104°C(219°F)
• Density: 0.997; 0.997 g/mL at 25 °C(lit.)
• Refractive Index: 1.514; n20/D 1.5145(lit.)

Safety Information

• RTECS: AL9625000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• 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%
• Linear Formula: C6H5CH(CN)N(CH3)2

DETAILS

MP Biomedicals - 05215951

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 565547

Packaging
5 g in glass bottle