2-[4-bromo-3-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 98719
• Molecular Formular: C9H5BrF3N
• Molecular Mass: 264.0419096
• Monoisotopic Mass: 262.95574583
• SMILES: Brc1c(cc(cc1)CC#N)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C9H5BrF3N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2
• InChIKey: RGGFAFIBVXMQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-3-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-bromo-3-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Bromo-5-(cyanomethyl)benzotrifluoride; 4-Bromo-3-(trifluoromethyl)phenylacetonitrile

Database IDs

• MDL Number: MFCD12026483
• PubChem SID: 162085099
• PubChem CID: 45933702

CALCULATED PROPERTIES

• Acid pKa: 13.51404
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3155441
• LogD (pH = 7.4): 3.3155437
• Log P: 3.3155441
• Molar Refractivity: 49.9414 cm^3
• Polarizability: 18.15422 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Light Sensitive