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

• ChemBase ID: 259080
• Molecular Formular: C8H6Cl2N2
• Molecular Mass: 201.05264
• Monoisotopic Mass: 199.99080356
• SMILES: c1(c(c(Cl)ccc1)Cl)C(C#N)N
• Canonical SMILES: NC(c1cccc(c1Cl)Cl)C#N
• InChI: InChI=1S/C8H6Cl2N2/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3,7H,12H2
• InChIKey: ISPSTNYXZBXKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09936710
• PubChem SID: 164314990
• PubChem CID: 11264122

CALCULATED PROPERTIES

• Log P: 2.054992
• Molar Refractivity: 48.9502 cm^3
• Polarizability: 19.179184 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.485725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.677383
• LogD (pH = 7.4): 2.0474684

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%