1,2-dibromo-3,4-dichloro-1,1,2,3,4,4-hexafluorobutane

• ChemBase ID: 98135
• Molecular Formular: C4Br2Cl2F6
• Molecular Mass: 392.7472192
• Monoisotopic Mass: 389.76479868
• SMILES: FC(F)(C(C(C(F)(Br)F)(Br)F)(Cl)F)Cl
• Canonical SMILES: FC(C(C(C(Br)(F)F)(Br)F)(Cl)F)(Cl)F
• InChI: InChI=1S/C4Br2Cl2F6/c5-1(9,3(6,11)12)2(7,10)4(8,13)14
• InChIKey: FCMYQABQAFPAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-3,4-dichloro-1,1,2,3,4,4-hexafluorobutane
• IUPAC Traditional name: 1,2-dibromo-3,4-dichloro-1,1,2,3,4,4-hexafluorobutane
• Synonyms: 1,2-Dibromo-3,4-dichloro-1,1,2,3,4,4-hexafluorobutane; Perfluoro(1,2-dibromo-3,4-dichlorobutane)

Database IDs

• CAS Number: 375-27-9
• PubChem SID: 162084596
• PubChem CID: 52991872

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.750336
• LogD (pH = 7.4): 4.750336
• Log P: 4.750336
• Molar Refractivity: 47.3369 cm^3
• Polarizability: 18.420214 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63°C/14mm

Safety Information

• Storage Warning: Harmful/Irritant