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

• ChemBase ID: 275733
• Molecular Formular: C8H4Cl2FN
• Molecular Mass: 204.0284632
• Monoisotopic Mass: 202.97048271
• SMILES: c1(c(Cl)cccc1F)C(C#N)Cl
• Canonical SMILES: N#CC(c1c(F)cccc1Cl)Cl
• InChI: InChI=1S/C8H4Cl2FN/c9-5-2-1-3-7(11)8(5)6(10)4-12/h1-3,6H
• InChIKey: FSOVTOZIYHZIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16147003
• PubChem SID: 164331643
• PubChem CID: 54593833

CALCULATED PROPERTIES

• Acid pKa: 10.258072
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0551155
• LogD (pH = 7.4): 3.054522
• Log P: 3.055123
• Molar Refractivity: 45.7553 cm^3
• Polarizability: 17.367891 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%