1,2-dibromo-1,1,2,3,3-pentafluoro-3-(trifluoromethoxy)propane

• ChemBase ID: 99037
• Molecular Formular: C4Br2F8O
• Molecular Mass: 375.8374256
• Monoisotopic Mass: 373.81881438
• SMILES: O(C(C(C(Br)(F)F)(Br)F)(F)F)C(F)(F)F
• Canonical SMILES: FC(OC(C(C(Br)(F)F)(Br)F)(F)F)(F)F
• InChI: InChI=1S/C4Br2F8O/c5-1(7,2(6,8)9)3(10,11)15-4(12,13)14
• InChIKey: XBBIHHOYLHDMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-1,1,2,3,3-pentafluoro-3-(trifluoromethoxy)propane
• IUPAC Traditional name: 1,2-dibromo-1,1,2,3,3-pentafluoro-3-(trifluoromethoxy)propane
• Synonyms: 1,2-Dibromo-1,1,2,3,3-pentafluoro-3-(trifluoromethoxy)propane; Perfluoro(1,2-dibromo-4-oxapentane)

Database IDs

• CAS Number: 885275-98-9
• PubChem SID: 162085338
• PubChem CID: 45075673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.952766
• LogD (pH = 7.4): 4.952766
• Log P: 4.952766
• Molar Refractivity: 35.6812 cm^3
• Polarizability: 15.6205635 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-99°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant