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

• ChemBase ID: 100087
• Molecular Formular: C8H4BrF2N
• Molecular Mass: 232.0248664
• Monoisotopic Mass: 230.94951757
• SMILES: Fc1c(c(cc(c1)Br)F)CC#N
• Canonical SMILES: N#CCc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C8H4BrF2N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2
• InChIKey: LAQFPQSYKMWFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2,6-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-bromo-2,6-difluorophenyl)acetonitrile
• Synonyms: 4-Bromo-2,6-difluorophenylacetonitrile; 4-Bromo-2,6-difluorobenzeneacetonitrile; (4-Bromo-2,6-difluorophenyl)acetonitrile; 2,6-Difluoro-4-bromobenzyl Cyanide

Database IDs

• CAS Number: 537033-52-6
• MDL Number: MFCD03094464
• PubChem SID: 162086260
• PubChem CID: 2773311

CALCULATED PROPERTIES

• Acid pKa: 10.315722
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7230928
• LogD (pH = 7.4): 2.722573
• Log P: 2.7230995
• Molar Refractivity: 44.4005 cm^3
• Polarizability: 16.374554 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 - B683465

A tri-halogenated phenylacetonitrile used in the preparation of azolidinone antibacterials.

REFERENCES

• Komine, T. et al.: J. Med. Chem., 51, 6558 (2008)