1,1,2,2,3,4-hexafluoro-3,4-bis(trifluoromethyl)cyclobutane

• ChemBase ID: 6646
• Molecular Formular: C6F12
• Molecular Mass: 300.0450384
• Monoisotopic Mass: 299.98083864
• SMILES: C1(C(C(C1(F)C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F
• Canonical SMILES: FC(C1(F)C(F)(F)C(C1(F)C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6F12/c7-1(5(13,14)15)2(8,6(16,17)18)4(11,12)3(1,9)10
• InChIKey: RBTROQHBNLSUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,4-hexafluoro-3,4-bis(trifluoromethyl)cyclobutane
• IUPAC Traditional name: 1,1,2,2,3,4-hexafluoro-3,4-bis(trifluoromethyl)cyclobutane
• Synonyms: 1,1,2,2,3,4-Hexafluoro-3,4-bis(trifluoromethyl)cyclobutane, mixture of cis and trans; Perfluoro-1,2-dimethylcyclobutane; Dodecafluorodimethylcyclobutane; Perfluoro-1,2-dimethylcyclobutane; Perfluoro(dimethylcyclobutane) 97%; 全氟-1,2-二甲基环丁烷（顺反异构体混合物）; 全氟-1,2-二甲基环丁烷

Database IDs

• CAS Number: 2994-71-0; 28677-00-1
• EC Number: 221-065-3
• MDL Number: MFCD00013737
• PubChem SID: 24872899; 160969953
• PubChem CID: 92944

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6805289
• LogD (pH = 7.4): 3.6805289
• Log P: 3.6805289
• Molar Refractivity: 28.5562 cm^3
• Polarizability: 11.513795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -32 °C(lit.); -32°C; -32°C
• Boiling Point: 45 °C(lit.); 45°C; 45°C
• Density: 1.62; 1.620; 1.67 g/mL at 25 °C(lit.)
• Refractive Index: 1.254; 1.2540; 1.255; n20/D 1.3(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 97%, remainder 1,3-isomer
• Impurities: ≤5% 2,4-isomer
• Linear Formula: C4F6(CF3)2

DETAILS

Apollo Scientific Ltd - PC5979K

Mixture of 97% 1,2-isomer; balance 1,3-isomer

Sigma Aldrich - 494399

Packaging
25 mL in ampule