2-amino-2-(2,6-dichlorophenyl)acetonitrile hydrochloride

• ChemBase ID: 262165
• Molecular Formular: C8H7Cl3N2
• Molecular Mass: 237.51358
• Monoisotopic Mass: 235.96748127
• SMILES: c1(C(C#N)N)c(Cl)cccc1Cl.Cl
• Canonical SMILES: NC(c1c(Cl)cccc1Cl)C#N.Cl
• InChI: InChI=1S/C8H6Cl2N2.ClH/c9-5-2-1-3-6(10)8(5)7(12)4-11;/h1-3,7H,12H2;1H
• InChIKey: QSHUFYUQFXAUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,6-dichlorophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(2,6-dichlorophenyl)acetonitrile hydrochloride
• Synonyms: 2-amino-2-(2,6-dichlorophenyl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD12913088
• PubChem SID: 164318075
• PubChem CID: 13352447

CALCULATED PROPERTIES

• Acid pKa: 13.840131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.760346
• LogD (pH = 7.4): 2.0497012
• Log P: 2.054992
• Molar Refractivity: 48.9502 cm^3
• Polarizability: 19.15815 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.787

Product Information

• Purity: 95%