2-[2-bromo-5-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 93868
• Molecular Formular: C9H5BrF3NO
• Molecular Mass: 280.0413096
• Monoisotopic Mass: 278.95066045
• SMILES: Brc1ccc(cc1CC#N)OC(F)(F)F
• Canonical SMILES: N#CCc1cc(ccc1Br)OC(F)(F)F
• InChI: InChI=1S/C9H5BrF3NO/c10-8-2-1-7(15-9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
• InChIKey: AMSZMPJUHOLLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-bromo-5-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-bromo-5-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 4-Bromo-3-(cyanomethyl)-1-(trifluoromethoxy)benzene; 2-Bromo-5-(trifluoromethoxy)phenylacetonitrile 98%

Database IDs

• CAS Number: 886763-17-3
• MDL Number: MFCD07368724
• PubChem SID: 162080525
• PubChem CID: 2783311

CALCULATED PROPERTIES

• Acid pKa: 12.824492
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.868807
• LogD (pH = 7.4): 3.8688056
• Log P: 3.868807
• Molar Refractivity: 47.038 cm^3
• Polarizability: 18.965979 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Light Sensitive