5,6-dibromo-1,1,1,2,2,3,3,4,4-nonafluorohexane

• ChemBase ID: 94740
• Molecular Formular: C6H3Br2F9
• Molecular Mass: 405.8816488
• Monoisotopic Mass: 403.84577808
• SMILES: BrCC(C(C(C(F)(C(F)(F)F)F)(F)F)(F)F)Br
• Canonical SMILES: BrCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)Br
• InChI: InChI=1S/C6H3Br2F9/c7-1-2(8)3(9,10)4(11,12)5(13,14)6(15,16)17/h2H,1H2
• InChIKey: ABBOXTQECRSSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
• IUPAC Traditional name: 5,6-dibromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
• Synonyms: 1,2-Dibromo-3,3,4,4,5,5,6,6,6-nonafluorohexane 97%

Database IDs

• MDL Number: MFCD00042234
• PubChem SID: 162081394
• PubChem CID: 2736781

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9882865
• LogD (pH = 7.4): 4.9882865
• Log P: 4.9882865
• Molar Refractivity: 45.7469 cm^3
• Polarizability: 18.089495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56°C/17mm
• Density: 2.048
• Refractive Index: 1.378

Safety Information

• Storage Warning: Irritant