2-[2-bromo-6-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 98594
• Molecular Formular: C9H5BrF3N
• Molecular Mass: 264.0419096
• Monoisotopic Mass: 262.95574583
• SMILES: Brc1c(c(ccc1)C(F)(F)F)CC#N
• Canonical SMILES: N#CCc1c(Br)cccc1C(F)(F)F
• InChI: InChI=1S/C9H5BrF3N/c10-8-3-1-2-7(9(11,12)13)6(8)4-5-14/h1-3H,4H2
• InChIKey: WUXAUPMHLMBJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-bromo-6-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-bromo-6-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 3-Bromo-2-(cyanomethyl)benzotrifluoride; 2-Bromo-6-(trifluoromethyl)phenylacetonitrile

Database IDs

• PubChem SID: 162105170
• PubChem CID: 45933688

CALCULATED PROPERTIES

• Acid pKa: 12.242253
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.315544
• LogD (pH = 7.4): 3.315538
• Log P: 3.3155441
• Molar Refractivity: 49.9414 cm^3
• Polarizability: 18.153608 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic