2-amino-2-(3,5-dichlorophenyl)acetonitrile hydrochloride

• ChemBase ID: 268499
• Molecular Formular: C8H7Cl3N2
• Molecular Mass: 237.51358
• Monoisotopic Mass: 235.96748127
• SMILES: c1(cc(cc(c1)Cl)Cl)C(C#N)N.Cl
• Canonical SMILES: NC(c1cc(Cl)cc(c1)Cl)C#N.Cl
• InChI: InChI=1S/C8H6Cl2N2.ClH/c9-6-1-5(8(12)4-11)2-7(10)3-6;/h1-3,8H,12H2;1H
• InChIKey: IOIPVALHMXRHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dichlorophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(3,5-dichlorophenyl)acetonitrile hydrochloride
• Synonyms: 2-amino-2-(3,5-dichlorophenyl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD16622134
• PubChem SID: 164324409
• PubChem CID: 47003335

CALCULATED PROPERTIES

• Acid pKa: 14.942723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6006594
• LogD (pH = 7.4): 2.044993
• Log P: 2.054992
• Molar Refractivity: 48.9502 cm^3
• Polarizability: 19.146883 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.787

Product Information

• Purity: 95%