2-bromo-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane

• ChemBase ID: 93065
• Molecular Formular: C4BrF9
• Molecular Mass: 298.9324288
• Monoisotopic Mass: 297.90396598
• SMILES: BrC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: BrC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4BrF9/c5-1(2(6,7)8,3(9,10)11)4(12,13)14
• InChIKey: JJSXUJUWEOANEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane
• IUPAC Traditional name: 2-bromo-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane
• Synonyms: 2-Bromo-2-(trifluoromethyl)hexafluoropropane 97%

Database IDs

• CAS Number: 754-43-8
• MDL Number: MFCD00153705
• PubChem SID: 162079763
• PubChem CID: 550385

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8703346
• LogD (pH = 7.4): 3.8703346
• Log P: 3.8703346
• Molar Refractivity: 30.2059 cm^3
• Polarizability: 11.680076 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-59°C

Safety Information

• Storage Warning: Irritant