2-amino-2-[3-(trifluoromethyl)phenyl]acetonitrile hydrochloride

• ChemBase ID: 268623
• Molecular Formular: C9H8ClF3N2
• Molecular Mass: 236.6214296
• Monoisotopic Mass: 236.03281061
• SMILES: C(c1cc(C(C#N)N)ccc1)(F)(F)F.Cl
• Canonical SMILES: N#CC(c1cccc(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C9H7F3N2.ClH/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13;/h1-4,8H,14H2;1H
• InChIKey: BZDBSWDFNKNCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[3-(trifluoromethyl)phenyl]acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-[3-(trifluoromethyl)phenyl]acetonitrile hydrochloride
• Synonyms: 2-amino-2-[3-(trifluoromethyl)phenyl]acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD16622162
• PubChem SID: 164324533
• PubChem CID: 47003372

CALCULATED PROPERTIES

• Acid pKa: 15.541882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1990196
• LogD (pH = 7.4): 1.7120334
• Log P: 1.7247512
• Molar Refractivity: 45.3143 cm^3
• Polarizability: 16.529516 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%