2-[4-bromo-2-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 291695
• Molecular Formular: C9H5BrF3N
• Molecular Mass: 264.0419096
• Monoisotopic Mass: 262.95574583
• SMILES: N#CCc1ccc(Br)cc1C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C9H5BrF3N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
• InChIKey: DSDNDRQVAPPETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-2-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-bromo-2-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-(4-Bromo-2-(trifluoromethyl)phenyl)acetonitrile

Database IDs

• CAS Number: 877131-92-5
• MDL Number: MFCD13185431
• PubChem SID: 180677226
• PubChem CID: 58488407

CALCULATED PROPERTIES

• Acid pKa: 12.909475
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3155441
• LogD (pH = 7.4): 3.3155427
• Log P: 3.3155441
• Molar Refractivity: 49.9414 cm^3
• Polarizability: 18.152895 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%