1,1,2,3,3,4,5,5,6-nonafluoro-2,4,6-tris(trifluoromethyl)cyclohexane

• ChemBase ID: 6647
• Molecular Formular: C9F18
• Molecular Mass: 450.0675576
• Monoisotopic Mass: 449.97125796
• SMILES: C1(C(C(C(C(C1(F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(F)C(F)(F)F)(F)F
• Canonical SMILES: FC(C1(F)C(F)(F)C(F)(C(F)(F)F)C(C(C1(F)F)(F)C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9F18/c10-1(7(19,20)21)4(13,14)2(11,8(22,23)24)6(17,18)3(12,5(1,15)16)9(25,26)27
• InChIKey: MGOFOLPXKULBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,3,3,4,5,5,6-nonafluoro-2,4,6-tris(trifluoromethyl)cyclohexane
• IUPAC Traditional name: 1,1,2,3,3,4,5,5,6-nonafluoro-2,4,6-tris(trifluoromethyl)cyclohexane
• Synonyms: Perfluoro-1,3,5-trimethylcyclohexane; Perfluoro(1,3,5-trimethylcyclohexane) 90%; Perfluoro-1,3,5-trimethylcyclohexane, mixture of isomers, tech.; 全氟-1,3,5-三己基环己胺,异构体的混合物, tech.

Database IDs

• CAS Number: 374-76-5
• EC Number: 000-000-0
• MDL Number: MFCD00066614
• PubChem SID: 160969954
• PubChem CID: 2776392

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5207934
• LogD (pH = 7.4): 5.5207934
• Log P: 5.5207934
• Molar Refractivity: 42.8343 cm^3
• Polarizability: 17.27029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -68°C; -68°C
• Boiling Point: 125°C; 125-128°C; 128°C
• Flash Point: none°C
• Density: 1.888
• Refractive Index: 1.2970; 1.2973

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 90%