(2R)-2-(trifluoromethyl)oxirane

• ChemBase ID: 141076
• Molecular Formular: C3H3F3O
• Molecular Mass: 112.0505296
• Monoisotopic Mass: 112.01359938
• SMILES: C1[C@@H](O1)C(F)(F)F
• Canonical SMILES: FC([C@@H]1OC1)(F)F
• InChI: InChI=1S/C3H3F3O/c4-3(5,6)2-1-7-2/h2H,1H2/t2-/m1/s1
• InChIKey: AQZRARFZZMGLHL-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(trifluoromethyl)oxirane
• IUPAC Traditional name: (2R)-2-(trifluoromethyl)oxirane
• Synonyms: (R)-(+)-2-(Trifluoromethyl)oxirane; (R)-(+)-3,3,3-Trifluoro-1,2-epoxypropane; (R)-(+)-2-三氟甲基环氧乙烷; (R)-(+)-3,3,3-三氟-1,2-环氧丙烷

Database IDs

• CAS Number: 143142-90-9
• MDL Number: MFCD08276876
• PubChem SID: 24884878; 162235311
• PubChem CID: 7016923

CALCULATED PROPERTIES

• Acid pKa: 19.894026
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9678878
• LogD (pH = 7.4): 0.9678878
• Log P: 0.9678878
• Molar Refractivity: 16.1638 cm^3
• Polarizability: 6.132198 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 25-32 °C
• Flash Point: -14.8 °F; -26 °C
• Density: 1.294 g/mL at 25 °C
• Refractive Index: n20/D <1.300

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12
• Safety Statements: 3
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H319
• GHS Precautionary statements: P210-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H3F3O

DETAILS

Sigma Aldrich - 667005

Application
Substrate used to prepare chiral aminopropanols from diarylamines. The trifluoro amino propanols were found to be potent inhibitors of Cholesteryl Ester Transfer Protein.1
Packaging
1 g in glass bottle
250 mg in glass bottle