1,1,2,2,3,3,4,4,5,6-decafluoro-5,6-bis(trifluoromethyl)cyclohexane

• ChemBase ID: 6645
• Molecular Formular: C8F16
• Molecular Mass: 400.0600512
• Monoisotopic Mass: 399.97445152
• SMILES: C1(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• Canonical SMILES: FC(C1(F)C(F)(C(F)(F)F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8F16/c9-1(7(19,20)21)2(10,8(22,23)24)4(13,14)6(17,18)5(15,16)3(1,11)12
• InChIKey: GHBZJUJZNRLHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,6-decafluoro-5,6-bis(trifluoromethyl)cyclohexane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,6-decafluoro-5,6-bis(trifluoromethyl)cyclohexane
• Synonyms: Perfluoro-1,2-dimethylcyclohexane; Perfluoro-1,2-dimethylcyclohexane; Perfluoro(1,2-dimethylcyclohexane) 70%; 全氟-1,2-二甲基环己烷

Database IDs

• CAS Number: 306-98-9
• EC Number: 206-195-0
• MDL Number: MFCD00066612
• PubChem SID: 160969952; 24877548
• PubChem CID: 101640

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0818143
• LogD (pH = 7.4): 5.0818143
• Log P: 5.0818143
• Molar Refractivity: 37.8922 cm^3
• Polarizability: 15.350178 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 102°C; 103 °C(lit.)
• Flash Point: 23 °C; 73.4 °F; none°C
• Density: 1.861 g/mL at 25 °C(lit.); 1.867
• Refractive Index: 1.292; 1.2920

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-33-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 70%
• Linear Formula: C6F10(CF3)2

DETAILS

Sigma Aldrich - 535354

Packaging
5 g in glass bottle