2-(4-chloro-2,6-difluorophenyl)acetonitrile

• ChemBase ID: 100088
• Molecular Formular: C8H4ClF2N
• Molecular Mass: 187.5738664
• Monoisotopic Mass: 187.00003325
• SMILES: Fc1c(c(cc(c1)Cl)F)CC#N
• Canonical SMILES: N#CCc1c(F)cc(cc1F)Cl
• InChI: InChI=1S/C8H4ClF2N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2
• InChIKey: JPQBMSUBGQQICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2,6-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-chloro-2,6-difluorophenyl)acetonitrile
• Synonyms: 4-Chloro-2,6-difluorobenzeneacetonitrile; (4-Chloro-2,6-difluorophenyl)acetonitrile; 2,6-Difluoro-4-chlorobenzyl Cyanide; 4-Chloro-2,6-difluorophenylacetonitrile

Database IDs

• CAS Number: 537033-53-7
• MDL Number: MFCD03094465
• PubChem SID: 162087383
• PubChem CID: 2773572

CALCULATED PROPERTIES

• Acid pKa: 10.279476
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5583844
• LogD (pH = 7.4): 2.5578191
• Log P: 2.5583916
• Molar Refractivity: 41.5825 cm^3
• Polarizability: 15.266127 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - C365320

A tri-halogenated phenylacetonitrile used in the preparation of pyrrolidine-2-carboxamides as anticancer agents.