2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile hydrochloride

• ChemBase ID: 266986
• Molecular Formular: C8H7Cl2FN2
• Molecular Mass: 221.0589832
• Monoisotopic Mass: 219.99703181
• SMILES: c1(C(C#N)N)c(F)cccc1Cl.Cl
• Canonical SMILES: N#CC(c1c(F)cccc1Cl)N.Cl
• InChI: InChI=1S/C8H6ClFN2.ClH/c9-5-2-1-3-6(10)8(5)7(12)4-11;/h1-3,7H,12H2;1H
• InChIKey: GUDBYZKFRKEGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile hydrochloride
• Synonyms: 2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD16040111
• PubChem SID: 164322896
• PubChem CID: 47002891

CALCULATED PROPERTIES

• Acid pKa: 13.096975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.371372
• LogD (pH = 7.4): 1.5899682
• Log P: 1.5936493
• Molar Refractivity: 44.3618 cm^3
• Polarizability: 16.975649 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%