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

• ChemBase ID: 302463
• Molecular Formular: C9F18
• Molecular Mass: 450.0675576
• Monoisotopic Mass: 449.97125796
• SMILES: C(=C(C(F)(F)F)C(F)(F)F)(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(=C(C(F)(F)F)C(F)(F)F)C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F
• InChI: InChI=1S/C9F18/c10-3(11,7(21,8(22,23)24)9(25,26)27)1(4(12,13)14)2(5(15,16)17)6(18,19)20
• InChIKey: WQVUNWUPDZCKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene
• IUPAC Traditional name: 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene
• Synonyms: Hexafluoropropene trimer; 六氟丙烯三聚体

Database IDs

• CAS Number: 6792-31-0
• MDL Number: MFCD00043821

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6647744
• LogD (pH = 7.4): 5.6647744
• Log P: 5.6647744
• Molar Refractivity: 47.8949 cm^3
• Polarizability: 17.58933 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 110-115°C
• Density: 1.830

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%