2-(dimethylamino)-2-phenylacetonitrile hydrochloride

• ChemBase ID: 54081
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: C(c1ccccc1)(C#N)N(C)C.Cl
• Canonical SMILES: CN(C(c1ccccc1)C#N)C.Cl
• InChI: InChI=1S/C10H12N2.ClH/c1-12(2)10(8-11)9-6-4-3-5-7-9;/h3-7,10H,1-2H3;1H
• InChIKey: KWUBGCKZSZGIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-phenylacetonitrile hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)-2-phenylacetonitrile hydrochloride
• Synonyms: Dimethylamino-phenyl-acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD11227159
• PubChem SID: 162058844
• PubChem CID: 50998897

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%