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Molecule
Acetic Acid, 2,2,2-Trifluoro-, 2,2,2-Trifluoroethyl Ester
CAS: 407-38-5 · C4H2F6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 407-38-5
- Molecular Formula
- C4H2F6O2
- Molecular Mass
- 196.05 g/mol
Identifiers
CAS Registry Number
407-38-5
SMILES
O=C(OCC(F)(F)F)C(F)(F)F
InChI Key
ZKUJOCJJXCPCFS-UHFFFAOYSA-N
InChI
InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2
Names and Synonyms
- Acetic Acid, 2,2,2-Trifluoro-, 2,2,2-Trifluoroethyl Ester Systematic Name
- Acetic acid, 2,2,2-trifluoro-, 2,2,2-trifluoroethyl ester Synonym
- Acetic acid, trifluoro-, 2,2,2-trifluoroethyl ester Synonym
- Ethanol, 2,2,2-trifluoro-, trifluoroacetate Synonym
- 2,2,2-Trifluoroethyl trifluoroacetate Synonym
- Trifluoroethyl trifluoroacetate Synonym
- 2,2,2-Trifluoroethyl 2,2,2-trifluoroacetate Synonym
- Trifluoroacetic acid 2,2,2-trifluoroethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.05 g/mol | CAS Common Chemistry |
| 196.046 g/mol | RDKit | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.4725 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 55 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKUJOCJJXCPCFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65.5 °C | CAS Common Chemistry |
| Name | Acetic acid, 2,2,2-trifluoro-, 2,2,2-trifluoroethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6542000000000001 | RDKit |
| 1.6542 | RDKit | |
| Molar Refractivity | 23.069 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 195.995898624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 196.05 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
