2-[2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propyl]oxirane

• ChemBase ID: 99245
• Molecular Formular: C8H5F11O2
• Molecular Mass: 342.1065352
• Monoisotopic Mass: 342.01138982
• SMILES: O(C(F)(C(F)(F)C(F)(F)F)F)C(C(F)(F)F)(CC1CO1)F
• Canonical SMILES: FC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)CC1OC1
• InChI: InChI=1S/C8H5F11O2/c9-4(6(12,13)14,1-3-2-20-3)21-8(18,19)5(10,11)7(15,16)17/h3H,1-2H2
• InChIKey: CSMFZPWRCMEYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propyl]oxirane
• IUPAC Traditional name: 2-[2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propyl]oxirane
• Synonyms: [2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propyl]epoxide; [2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propyl]oxirane; [2,3,3,3-四氟-2-(七氟丙氧基)丙基]环氧乙烷

Database IDs

• CAS Number: 243128-42-9
• MDL Number: MFCD00155948
• PubChem SID: 162085531; 24873046
• PubChem CID: 2776690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.325507
• LogD (pH = 7.4): 4.325507
• Log P: 4.325507
• Molar Refractivity: 42.0989 cm^3
• Polarizability: 16.163454 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127-128 °C(lit.)
• Flash Point: 127.4 °F; 53 °C
• Density: 1.563 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.311(lit.)

Safety Information

• Storage Warning: Irritant
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H5F11O2

DETAILS

Sigma Aldrich - 496316

Packaging
1 g in glass bottle