2-amino-2-(2,4-dichlorophenyl)acetonitrile

• ChemBase ID: 259245
• Molecular Formular: C8H6Cl2N2
• Molecular Mass: 201.05264
• Monoisotopic Mass: 199.99080356
• SMILES: c1(c(cc(cc1)Cl)Cl)C(C#N)N
• Canonical SMILES: N#CC(c1ccc(cc1Cl)Cl)N
• InChI: InChI=1S/C8H6Cl2N2/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-3,8H,12H2
• InChIKey: YUHMUFYMXADDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,4-dichlorophenyl)acetonitrile
• IUPAC Traditional name: 2-amino-2-(2,4-dichlorophenyl)acetonitrile
• Synonyms: 2-amino-2-(2,4-dichlorophenyl)acetonitrile

Database IDs

• MDL Number: MFCD09729814
• PubChem SID: 164315155
• PubChem CID: 16783112

CALCULATED PROPERTIES

• Acid pKa: 14.677346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6571418
• LogD (pH = 7.4): 2.0468566
• Log P: 2.054992
• Molar Refractivity: 48.9502 cm^3
• Polarizability: 19.151674 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.787

Product Information

• Purity: 95%