hexafluorobut-2-yne

• ChemBase ID: 110317
• Molecular Formular: C4F6
• Molecular Mass: 162.0332192
• Monoisotopic Mass: 161.99041932
• SMILES: FC(F)(F)C#CC(F)(F)F
• Canonical SMILES: FC(C#CC(F)(F)F)(F)F
• InChI: InChI=1S/C4F6/c5-3(6,7)1-2-4(8,9)10
• InChIKey: WBCLXFIDEDJGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluorobut-2-yne
• IUPAC Traditional name: hexafluoro-2-butyne
• Synonyms: 1,1,1,4,4,4-HEXAFLUORO-2-BUTYNE; HFB; Hexafluoro-2-butyne; Hexafluoro-2-butyne; 六氟-2-丁炔

Database IDs

• CAS Number: 692-50-2
• EC Number: 211-732-7
• MDL Number: MFCD00039264
• PubChem SID: 24865304; 162095773
• PubChem CID: 69654
• Chemspider ID: 62855
• Wikipedia Title: Hexafluoro-2-butyne

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5555613
• LogD (pH = 7.4): 2.5555613
• Log P: 2.5555613
• Molar Refractivity: 21.4326 cm^3
• Polarizability: 6.9961457 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Colorless gas
• Melting Point: -117 °C(lit.); -117°C
• Boiling Point: -25 °C(lit.); -25°C
• Density: 1.602 g/cm^3
• Vapor Pressure: 105 psi ( 20 °C)

Safety Information

• RTECS: ES0702500
• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• UN Number: 3160
• German water hazard class: 3
• Hazard Class: 2.3
• Risk Statements: 12-23; R12 R23
• Safety Statements: 16-33-45; S16 S33 S45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• Main Hazard: Toxic gas
• GHS Hazard statements: H280-H331
• GHS Precautionary statements: P261-P311-P410 + P403
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3160 2.3

Product Information

• Purity: 99%
• Linear Formula: CF3C≡CCF3

DETAILS

MP Biomedicals - 05214524

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 405264

Packaging
10 g in ss cylinder
25 g in steel cylinder
Recommended products
Brass hose adapter Z146811 or brass body mini gas regulator Z513539 is recommended.