2-(trifluoromethyl)oxirane

• ChemBase ID: 8104
• Molecular Formular: C3H3F3O
• Molecular Mass: 112.0505296
• Monoisotopic Mass: 112.01359938
• SMILES: O1CC1C(F)(F)F
• Canonical SMILES: FC(C1OC1)(F)F
• InChI: InChI=1S/C3H3F3O/c4-3(5,6)2-1-7-2/h2H,1H2
• InChIKey: AQZRARFZZMGLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)oxirane
• IUPAC Traditional name: 2-(trifluoromethyl)oxirane
• Synonyms: 2-(Trifluoromethyl)oxirane; 3,3,3-Trifluoro-1,2-epoxypropane; 3,3,3-Trifluoro-1,2-propenoxide 98%; 2-(trifluoromethyl)oxirane; 1,1,1-Trifluoro-2,3-epoxypropane; 1,2-Epoxy-3,3,3-trifluoropropane; 1,2-环氧-3,3,3-三氟丙烷

Database IDs

• CAS Number: 359-41-1
• EC Number: 000-000-0
• MDL Number: MFCD00041506
• Beilstein Number: 103730
• PubChem SID: 160971411
• PubChem CID: 520769

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

• Melting Point: 79 - 80°C
• Boiling Point: 38-40°C; 38-40°C
• Flash Point: -40°C; -40°C(-40°F)
• Density: 1.300; 1.3068; 1.33
• Refractive Index: 1.297; 1.2997
• Hydrophobicity(logP): 1.006

Safety Information

• Storage Warning: Highly Flammable/Toxic/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive; TOXIC, FLAMMABLE
• European Hazard Symbols: Flammable (F); X
• UN Number: UN1992
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 9-16-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H225-H301-H311-H331-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%; 98%