1,1,1-trifluoro-2,2-dimethoxyethane

• ChemBase ID: 15293
• Molecular Formular: C4H7F3O2
• Molecular Mass: 144.0923896
• Monoisotopic Mass: 144.03981412
• SMILES: C(C(F)(F)F)(OC)OC
• Canonical SMILES: COC(C(F)(F)F)OC
• InChI: InChI=1S/C4H7F3O2/c1-8-3(9-2)4(5,6)7/h3H,1-2H3
• InChIKey: CXKDYOYYYNKCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2,2-dimethoxyethane
• IUPAC Traditional name: 1,1,1-trifluoro-2,2-dimethoxyethane
• Synonyms: 2,2-Dimethoxy-1,1,1-trifluoroethane; Trifluoroacetaldehyde dimethyl acetal 97%; Trifluoroacetaldehyde dimethyl acetal; 1,1,1-Trifluoro-2,2-dimethoxyethane; Trifluoroacetaldehyde dimethyl acetal; 1,1,1-三氟-2,2-二甲氧基乙烷; 2,2-二甲氧基-1,1,1-三氟乙烷; 三氟乙醛二甲基乙缩醛

Database IDs

• CAS Number: 42415-20-3
• MDL Number: MFCD00192521
• Beilstein Number: 2070944
• PubChem SID: 160978600
• PubChem CID: 2776875

CALCULATED PROPERTIES

• Acid pKa: 19.594452
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3585483
• LogD (pH = 7.4): 1.3585483
• Log P: 1.3585483
• Molar Refractivity: 24.2437 cm^3
• Polarizability: 9.284625 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C; 78-79 °C(lit.); 78-79°C
• Flash Point: 39.2 °F; 4 °C; 4°C
• Density: 1.2; 1.2 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.320(lit.)

Safety Information

• Storage Warning: Highly Flammable; IRRITANT
• European Hazard Symbols: Flammable (F)
• UN Number: 1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 9-16-23-24/25-33
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 2

Product Information

• Purity: 97%; 99%
• Linear Formula: CF3CH(OCH3)2

DETAILS

Sigma Aldrich - 390321

Application
Alternative to gaseous unstable trifluoroacetaldehyde used to prepare α-trifluoromethylated alcohols for antifungals, antitumor, and chemotherapeutic agents.1,2,3