3-bromo-3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)propane

• ChemBase ID: 94766
• Molecular Formular: C4H2BrClF6
• Molecular Mass: 279.4060992
• Monoisotopic Mass: 277.89325906
• SMILES: FC(F)(F)C(C(F)(F)F)C(Br)Cl
• Canonical SMILES: ClC(C(C(F)(F)F)C(F)(F)F)Br
• InChI: InChI=1S/C4H2BrClF6/c5-2(6)1(3(7,8)9)4(10,11)12/h1-2H
• InChIKey: RIFWFSWIBVTEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
• IUPAC Traditional name: 3-bromo-3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
• Synonyms: 3-Bromo-3-chloro-2-(trifluoromethyl)-1,1,1-trifluoropropane 97%

Database IDs

• MDL Number: MFCD07777115
• PubChem SID: 162081420
• PubChem CID: 44717339

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0485466
• LogD (pH = 7.4): 3.0485466
• Log P: 3.0485466
• Molar Refractivity: 34.6406 cm^3
• Polarizability: 13.140557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92°C

Safety Information

• Storage Warning: Irritant