2-amino-2-(3,4-difluorophenyl)acetonitrile hydrochloride

• ChemBase ID: 261885
• Molecular Formular: C8H7ClF2N2
• Molecular Mass: 204.6043864
• Monoisotopic Mass: 204.02658235
• SMILES: N#CC(c1cc(c(cc1)F)F)N.Cl
• Canonical SMILES: N#CC(c1ccc(c(c1)F)F)N.Cl
• InChI: InChI=1S/C8H6F2N2.ClH/c9-6-2-1-5(3-7(6)10)8(12)4-11;/h1-3,8H,12H2;1H
• InChIKey: HNFVLFYFBBANER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4-difluorophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(3,4-difluorophenyl)acetonitrile hydrochloride
• Synonyms: 2-amino-2-(3,4-difluorophenyl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD12913016
• PubChem SID: 164317795
• PubChem CID: 45791922

CALCULATED PROPERTIES

• Acid pKa: 14.9960785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6687874
• LogD (pH = 7.4): 1.1219814
• Log P: 1.1323066
• Molar Refractivity: 39.7734 cm^3
• Polarizability: 14.80284 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.577

Product Information

• Purity: 95%