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

• ChemBase ID: 97305
• Molecular Formular: C8F16
• Molecular Mass: 400.0600512
• Monoisotopic Mass: 399.97445152
• SMILES: FC1(F)C(F)(C(F)(C(F)(F)F)C(C(C1(F)C(F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)C(F)(F)F)(F)F
• InChI: InChI=1S/C8F16/c9-1(7(19,20)21)3(11,12)5(15,16)2(10,8(22,23)24)6(17,18)4(1,13)14
• InChIKey: LYMIGLGNHPPIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,4,4,5,5,6-decafluoro-3,6-bis(trifluoromethyl)cyclohexane
• IUPAC Traditional name: 1,1,2,2,3,4,4,5,5,6-decafluoro-3,6-bis(trifluoromethyl)cyclohexane
• Synonyms: Perfluoro(1,4-dimethylcyclohexane) 99%

Database IDs

• CAS Number: 374-77-6
• MDL Number: MFCD00045478
• PubChem SID: 162083915
• PubChem CID: 221051

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: 15.349876 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 101°C
• Flash Point: none°C
• Density: 1.85
• Refractive Index: 1.2897

Safety Information

• Storage Warning: Irritant