2,3-dibromo-1,1,1,2,3,4,4,4-octafluorobutane

• ChemBase ID: 13799
• Molecular Formular: C4Br2F8
• Molecular Mass: 359.8380256
• Monoisotopic Mass: 357.82389976
• SMILES: FC(C(C(C(F)(F)F)(F)Br)(F)Br)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(Br)F)(C(F)(F)F)Br
• InChI: InChI=1S/C4Br2F8/c5-1(7,3(9,10)11)2(6,8)4(12,13)14
• InChIKey: WDEZAGXZUSQBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-1,1,1,2,3,4,4,4-octafluorobutane
• IUPAC Traditional name: 2,3-dibromo-1,1,1,2,3,4,4,4-octafluorobutane
• Synonyms: 2,3-Dibromooctafluorobutane

Database IDs

• CAS Number: 375-26-8
• MDL Number: MFCD00040100
• PubChem SID: 160977106
• PubChem CID: 2778233

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2047925
• LogD (pH = 7.4): 4.2047925
• Log P: 4.2047925
• Molar Refractivity: 37.6754 cm^3
• Polarizability: 14.7785015 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C/740mm
• Density: 2.26
• Refractive Index: 1.3538

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 99%