2,2,2-trifluoro-1-methoxyethan-1-ol

• ChemBase ID: 7746
• Molecular Formular: C3H5F3O2
• Molecular Mass: 130.0658096
• Monoisotopic Mass: 130.02416406
• SMILES: FC(F)(F)C(O)OC
• Canonical SMILES: COC(C(F)(F)F)O
• InChI: InChI=1S/C3H5F3O2/c1-8-2(7)3(4,5)6/h2,7H,1H3
• InChIKey: GWTBCUWZAVMAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-methoxyethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-methoxyethanol
• Synonyms: Trifluoroacetaldehyde methyl hemiacetal; TRIFLUOROACETALDEHYDE HEMI METHYL ACETAL; 1-Methoxy-2,2,2-trifluoroethan-1-ol; 2-Hydroxy-2-methoxy-1,1,1-trifluoroethane; Trifluoroacetaldehyde methyl hemiacetal, tech; Trifluoroacetaldehyde methyl hemiacetal, tech.; 三氟乙醛缩甲基半醇

Database IDs

• CAS Number: 431-46-9
• EC Number: 207-072-4
• MDL Number: MFCD00013572
• Beilstein Number: 1737758
• PubChem SID: 160971053
• PubChem CID: 9892

CALCULATED PROPERTIES

• Acid pKa: 8.613335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71508765
• LogD (pH = 7.4): 0.6896561
• Log P: 0.71542174
• Molar Refractivity: 19.4925 cm^3
• Polarizability: 7.5265026 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106°C; 96°C
• Flash Point: 42°C; 42°C(107°F)
• Density: 1.360
• Refractive Index: 1.3300; 1.3304; 1.3330

Safety Information

• Storage Warning: Flammable/Harmful/Store under Argon; TOXIC, FLAMMABLE
• RTECS: KL6600000
• European Hazard Symbols: X
• UN Number: UN3271
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22
• Safety Statements: 7-33-36-43-60
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H302
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: tech. 90%

DETAILS

MP Biomedicals - 05219339

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC7140

A stable source of trifluoroacetaldehyde. Add the product dropwise to PPA @150-180C - distill off & react at once.

REFERENCES

• Stable source of trifluoroacetaldehyde: the monomer can be generated by dropwise addition to polyphosphoric acid at 150-160^o, using the distillate immediately.