tetradecafluorohexane

• ChemBase ID: 8367
• Molecular Formular: C6F14
• Molecular Mass: 338.0418448
• Monoisotopic Mass: 337.97764508
• SMILES: C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
• InChIKey: ZJIJAJXFLBMLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecafluorohexane
• IUPAC Traditional name: perfluorohexane
• Synonyms: PERFLUORO-n-HEXANE; Perfluorohexane; Tetradecafluorohexane; Perfluorohexane 98% Mixed isomers; Perfluorohexane 98.5% n-isomer; Tetradecafluorohexanes; Perfluorohexanes; FlutecR PP1; FluorinertR(FC-72); Perfluorohexane; FC-72; Fluorinert FC-72; Flutec PP1; Perfluoro-compound FC-72; 全氟己烷; 十四氟己烷; 全氟己烷

Database IDs

• CAS Number: 355-42-0
• EC Number: 206-585-0
• MDL Number: MFCD00000437
• Beilstein Number: 1802113
• PubChem SID: 24887164; 24856965; 160971674; 24863232
• PubChem CID: 9639
• CHEBI ID: 39427
• Chemspider ID: 9262
• KEGG ID: D05437
• Unique Ingredient Identifier: FX3WJ41CMX
• Wikipedia Title: Perfluorohexane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8842883
• LogD (pH = 7.4): 4.8842883
• Log P: 4.8842883
• Molar Refractivity: 31.5412 cm^3
• Polarizability: 12.458858 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Clear colorless liquid
• Melting Point: -4 °C(lit.); -4°C; -4°C; -90°C
• Boiling Point: 56°C; 57°C; 58-60 °C(lit.); 58-60°C; 58-60°C; 59-60°C
• Flash Point: None; none°C
• Density: 1.669; 1.669 g/mL at 25 °C(lit.); 1.680; 1.699; 1.71
• Refractive Index: 1.2383; 1.251; 1.2510; 1.252; 1.2520; n20/D 1.252(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: MO4310000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ~85% perfluoro-n-hexane basis; 95%; 98+%; 99%
• Grade: purum
• Impurities: 5% perfluoropentane
• Linear Formula: CF3(CF2)4CF3

DETAILS

MP Biomedicals - 05222289

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC6072

Mixed isomers, ca 85% n-isomer. Non-toxic, non-ozone depleting alternative to carbontetrachloride for bromination reaction, ask for reference.

Apollo Scientific Ltd - PC3312I

(Fluorinert is a registered trademark of 3M)

Sigma Aldrich - 281042

Application
Used to investigate boiling heat transfer mechanisms,1 as a photosensitizer in fluorous biphasic singlet oxygenation2 and as a novel reaction medium for photooxidation reactions.3
Packaging
25 mL in ampule

Sigma Aldrich - 379247

Other Notes
Contains perfluorocyclohexane
Packaging
50 mL in ampule

REFERENCES

• Non-toxic, non-ozone-depleting alternative to carbon tetrachloride in bromination reactions: Synth. Commun., 25, 1023 (1995).
• Reaction medium with substantial capacity to solubilize molecular oxygen as in the photooxidation of alkenes: Synth. Commun., 26, 1861 (1996), or the high yield epoxidation of alkenes in the presence of trimethylacetaldehyde: Synth. Commun., 27, 447 (1997).