3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl fluoride

• ChemBase ID: 93116
• Molecular Formular: C5H3F7O
• Molecular Mass: 212.0655424
• Monoisotopic Mass: 212.00721226
• SMILES: FC(F)(F)C(C)(C(=O)F)C(F)(F)F
• Canonical SMILES: FC(=O)C(C(F)(F)F)(C(F)(F)F)C
• InChI: InChI=1S/C5H3F7O/c1-3(2(6)13,4(7,8)9)5(10,11)12/h1H3
• InChIKey: LKMMDSMLDJMRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl fluoride
• IUPAC Traditional name: 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl fluoride
• Synonyms: 2,2-Bis(trifluoromethyl)propionyl fluoride

Database IDs

• CAS Number: 1735-87-1
• MDL Number: MFCD00236084
• PubChem SID: 162079801
• PubChem CID: 2736187

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5507853
• LogD (pH = 7.4): 2.5507853
• Log P: 2.5507853
• Molar Refractivity: 27.4346 cm^3
• Polarizability: 9.994204 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 47-49°C
• Density: 1.473
• Refractive Index: 1.293

Safety Information

• Storage Warning: Corrosive/Harmful/Stench/Moisture Sensitive/Store under Argon