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

• ChemBase ID: 99334
• Molecular Formular: C6H5F7O2
• Molecular Mass: 242.0915224
• Monoisotopic Mass: 242.01777694
• SMILES: FC(C(OC(F)(F)F)(F)CC1CO1)(F)F
• Canonical SMILES: FC(C(F)(F)F)(OC(F)(F)F)CC1OC1
• InChI: InChI=1S/C6H5F7O2/c7-4(5(8,9)10,1-3-2-14-3)15-6(11,12)13/h3H,1-2H2
• InChIKey: YLTWQTPPDBTMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propyl]oxirane
• IUPAC Traditional name: 2-[2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propyl]oxirane
• Synonyms: 4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)-1,2-epoxypentane; [2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propyl]epoxide; [2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propyl]oxirane; [2,3,3,3-四氟-2-(三氟甲氧基)丙基]环氧乙烷

Database IDs

• CAS Number: 243139-60-8
• MDL Number: MFCD00155980
• PubChem SID: 24873045; 162085607
• PubChem CID: 2776791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.410412
• LogD (pH = 7.4): 3.410412
• Log P: 3.410412
• Molar Refractivity: 28.0228 cm^3
• Polarizability: 12.377985 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 °C(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 1.496 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.316(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
• 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: 97%
• Empirical Formula (Hill Notation): C6H5F7O2

DETAILS

Sigma Aldrich - 496308

Packaging
1 g in glass bottle