2,2-dibromo-1,1,1,3,3,3-hexafluoropropane

• ChemBase ID: 100655
• Molecular Formular: C3Br2F6
• Molecular Mass: 309.8305192
• Monoisotopic Mass: 307.82709332
• SMILES: FC(F)(C(C(F)(F)F)(Br)Br)F
• Canonical SMILES: BrC(C(F)(F)F)(C(F)(F)F)Br
• InChI: InChI=1S/C3Br2F6/c4-1(5,2(6,7)8)3(9,10)11
• InChIKey: VCRVQFFAKUROKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-1,1,1,3,3,3-hexafluoropropane
• IUPAC Traditional name: 2,2-dibromo-1,1,1,3,3,3-hexafluoropropane
• Synonyms: 2,2-Dibromohexafluoropropane

Database IDs

• CAS Number: 38568-21-7
• MDL Number: MFCD01075264
• PubChem SID: 162087750
• PubChem CID: 582844

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.44102
• LogD (pH = 7.4): 3.44102
• Log P: 3.44102
• Molar Refractivity: 33.0074 cm^3
• Polarizability: 12.85633 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C

Safety Information

• Storage Warning: Irritant