2-chloro-2-(2,4-difluorophenyl)acetonitrile

• ChemBase ID: 275373
• Molecular Formular: C8H4ClF2N
• Molecular Mass: 187.5738664
• Monoisotopic Mass: 187.00003325
• SMILES: c1(c(cc(cc1)F)F)C(C#N)Cl
• Canonical SMILES: N#CC(c1ccc(cc1F)F)Cl
• InChI: InChI=1S/C8H4ClF2N/c9-7(4-12)6-2-1-5(10)3-8(6)11/h1-3,7H
• InChIKey: WJVFUIFMIMGJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-(2,4-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-chloro-2-(2,4-difluorophenyl)acetonitrile
• Synonyms: 2-chloro-2-(2,4-difluorophenyl)acetonitrile

Database IDs

• MDL Number: MFCD16146975
• PubChem SID: 164331283
• PubChem CID: 54593655

CALCULATED PROPERTIES

• Acid pKa: 11.020387
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5937788
• LogD (pH = 7.4): 2.5936763
• Log P: 2.5937803
• Molar Refractivity: 41.1669 cm^3
• Polarizability: 15.220553 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%