1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

• ChemBase ID: 9476
• Molecular Formular: C6BrF13
• Molecular Mass: 398.9474416
• Monoisotopic Mass: 397.89757886
• SMILES: FC(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6BrF13/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20
• InChIKey: JTYRBFORUCBNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
• IUPAC Traditional name: 1-bromo-tridecafluorohexane
• Synonyms: 1-Bromoperfluorohexane; 1-Bromoperfluorohexane; Perfluorohexyl bromide 98%; Bromotridecafluorohexane; Perfluorohexyl bromide; 1-Bromoperfluorohexane; 1-Bromotridecafluorohexane; Perfluorohexyl bromide; 1-溴全氟己烷; 1-溴全氟己烷; 全氟己基溴

Database IDs

• CAS Number: 335-56-8
• EC Number: 206-391-6
• MDL Number: MFCD00042349
• Beilstein Number: 1714896
• PubChem SID: 24868303; 160972783
• PubChem CID: 92755

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.241348
• LogD (pH = 7.4): 5.241348
• Log P: 5.241348
• Molar Refractivity: 39.1845 cm^3
• Polarizability: 15.525335 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 100-101°C; 100-101°C; 97 °C(lit.); 97-101°C
• Flash Point: None; none°C
• Density: 1.871; 1.871 g/mL at 25 °C(lit.); 1.88
• Refractive Index: 1.2995; n20/D 1.3(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CF3(CF2)5Br

DETAILS

Sigma Aldrich - 446882

Packaging
10 g in glass bottle
Application
Employed in the preparation of perfluorononanal by hydroformylation.1,2