2-(4-bromo-2,3,6-trifluorophenyl)acetonitrile

• ChemBase ID: 100094
• Molecular Formular: C8H3BrF3N
• Molecular Mass: 250.0153296
• Monoisotopic Mass: 248.94009576
• SMILES: Fc1cc(c(c(c1CC#N)F)F)Br
• Canonical SMILES: N#CCc1c(F)cc(c(c1F)F)Br
• InChI: InChI=1S/C8H3BrF3N/c9-5-3-6(10)4(1-2-13)7(11)8(5)12/h3H,1H2
• InChIKey: LXGFPWJMVPICIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2,3,6-trifluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-bromo-2,3,6-trifluorophenyl)acetonitrile
• Synonyms: 4-Bromo-2,3,6-trifluorophenylacetonitrile

Database IDs

• MDL Number: MFCD03094471
• PubChem SID: 162086417
• PubChem CID: 2773428

CALCULATED PROPERTIES

• Acid pKa: 9.632209
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8657694
• LogD (pH = 7.4): 2.863267
• Log P: 2.8658013
• Molar Refractivity: 44.6169 cm^3
• Polarizability: 16.326536 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant