2-(methylamino)-2-phenylacetonitrile hydrochloride

• ChemBase ID: 54210
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: c1cccc(c1)C(NC)C#N.Cl
• Canonical SMILES: CNC(c1ccccc1)C#N.Cl
• InChI: InChI=1S/C9H10N2.ClH/c1-11-9(7-10)8-5-3-2-4-6-8;/h2-6,9,11H,1H3;1H
• InChIKey: HRRDHPMAFBTHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-2-phenylacetonitrile hydrochloride
• IUPAC Traditional name: 2-(methylamino)-2-phenylacetonitrile hydrochloride
• Synonyms: Methylamino-phenyl-acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD11052442
• PubChem SID: 162058973
• PubChem CID: 50998894

CALCULATED PROPERTIES

• Acid pKa: 15.985352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1198869
• LogD (pH = 7.4): 1.2770611
• Log P: 1.2794831
• Molar Refractivity: 44.1152 cm^3
• Polarizability: 17.231836 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%