2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanenitrile

• ChemBase ID: 94178
• Molecular Formular: C4BrF6N
• Molecular Mass: 255.9439192
• Monoisotopic Mass: 254.91183033
• SMILES: BrC(C(F)(F)F)(C(F)(F)F)C#N
• Canonical SMILES: N#CC(C(F)(F)F)(C(F)(F)F)Br
• InChI: InChI=1S/C4BrF6N/c5-2(1-12,3(6,7)8)4(9,10)11
• InChIKey: KBMDBLCFKPRPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanenitrile
• IUPAC Traditional name: 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanenitrile
• Synonyms: Bis(trifluoromethyl)bromoacetonitrile; 2-Bromo-2-cyanohexafluoropropane 97%

Database IDs

• CAS Number: 52198-56-8
• MDL Number: MFCD00153074
• PubChem SID: 162080833
• PubChem CID: 2736246

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.755549
• LogD (pH = 7.4): 2.755549
• Log P: 2.755549
• Molar Refractivity: 29.9699 cm^3
• Polarizability: 11.260231 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59°C
• Density: 1.661
• Refractive Index: 1.327

Safety Information

• Storage Warning: Irritant/Toxic