2-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonyl]oxirane

• ChemBase ID: 98794
• Molecular Formular: C12H5F19O
• Molecular Mass: 526.1371608
• Monoisotopic Mass: 526.00370096
• SMILES: FC(C(F)(C(C(C(C(CC1CO1)(F)F)(F)F)(F)F)(F)F)F)(F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(C(CC1OC1)(F)F)F
• InChI: InChI=1S/C12H5F19O/c13-4(14,1-3-2-32-3)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3H,1-2H2
• InChIKey: ZFJPGQQBBNLQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonyl]oxirane
• IUPAC Traditional name: 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonyl]oxirane
• Synonyms: 3-(Perfluoro-7-methyloctyl)-1,2-propenoxide; [2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl]oxirane; [2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-十六氟-8-(三氟甲基)壬基]环氧乙烷

Database IDs

• CAS Number: 41925-33-1
• EC Number: 255-587-8
• MDL Number: MFCD00236089
• PubChem SID: 162085159; 24870960
• PubChem CID: 2776238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.581669
• LogD (pH = 7.4): 6.581669
• Log P: 6.581669
• Molar Refractivity: 58.2337 cm^3
• Polarizability: 22.955517 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 93-94 °C/8 mmHg(lit.); 93-94°C/8mm
• Flash Point: >113 °C; >235.4 °F
• Density: 1.757; 1.757 g/mL at 25 °C(lit.)
• Refractive Index: 1.323; n20/D 1.324(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H5F19O

DETAILS

Sigma Aldrich - 474134

Packaging
25 mL in glass bottle