2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)oxirane

• ChemBase ID: 98817
• Molecular Formular: C11H5F17O
• Molecular Mass: 476.1296544
• Monoisotopic Mass: 476.00689452
• SMILES: FC(F)(C(F)(C(C(C(CC1CO1)(F)F)(F)F)(F)F)F)C(C(F)(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(CC1OC1)(F)F)F
• InChI: InChI=1S/C11H5F17O/c12-4(13,1-3-2-29-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3H,1-2H2
• InChIKey: HMXSIEIEXLGIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)oxirane
• IUPAC Traditional name: 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)oxirane
• Synonyms: 3-(Perfluorooctyl)-1,2-propenoxide- SynQ name - JyW 22/07/11; 3-(Perfluorooctyl)-1,2-propenoxide 97%; (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)oxirane; 3-(全氟正辛基)-1,2-环氧丙烷

Database IDs

• CAS Number: 38565-53-6
• EC Number: 254-006-5
• MDL Number: MFCD00042362
• PubChem SID: 162085180; 24870957
• PubChem CID: 571982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1426897
• LogD (pH = 7.4): 6.1426897
• Log P: 6.1426897
• Molar Refractivity: 53.2916 cm^3
• Polarizability: 21.04262 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 87 °C/19 mmHg(lit.); 87°C/19mm
• Flash Point: >113 °C; >235.4 °F
• Density: 1.712 g/mL at 25 °C(lit.); 1.714
• Refractive Index: 1.32; n20/D 1.32(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H5F17O

DETAILS

Sigma Aldrich - 474088

Packaging
25 mL in poly bottle
5 mL in glass bottle