1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane

• ChemBase ID: 99040
• Molecular Formular: C3HBrF6O
• Molecular Mass: 246.9338592
• Monoisotopic Mass: 245.91149597
• SMILES: BrC(C(F)F)(OC(F)(F)F)F
• Canonical SMILES: FC(C(OC(F)(F)F)(Br)F)F
• InChI: InChI=1S/C3HBrF6O/c4-2(7,1(5)6)11-3(8,9)10/h1H
• InChIKey: AWOMFEUKFYXKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane
• IUPAC Traditional name: 1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane
• Synonyms: 1-Bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane; 1H-Perfluoro(2-bromo-3-oxabutane)

Database IDs

• PubChem SID: 162105224
• PubChem CID: 2783379

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3848662
• LogD (pH = 7.4): 3.3848662
• Log P: 3.3848662
• Molar Refractivity: 22.3884 cm^3
• Polarizability: 10.427484 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-45°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant