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Molecule
Trifluoroacetaldehyde Ethyl Hemiacetal
CAS: 433-27-2 · C4H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 433-27-2
- Molecular Formula
- C4H7F3O2
- Molecular Mass
- 144.09 g/mol
Identifiers
CAS Registry Number
433-27-2
SMILES
CCOC(O)C(F)(F)F
InChI Key
KLXJPQNHFFMLIG-UHFFFAOYSA-N
InChI
InChI=1S/C4H7F3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3
Names and Synonyms
- Trifluoroacetaldehyde Ethyl Hemiacetal Synonym
- Ethanol, 1-ethoxy-2,2,2-trifluoro- Synonym
- 1-Ethoxy-2,2,2-trifluoroethanol Synonym
- Fluoral ethyl hemiacetal Synonym
- Trifluoroacetaldehyde ethyl hemiacetal Synonym
- NSC 65431 Synonym
- 1-Ethoxy-2,2,2-trifluoroethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.09 g/mol | CAS Common Chemistry |
| 144.092 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.241 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | FC(F)(F)C(O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7F3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLXJPQNHFFMLIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trifluoroacetaldehyde ethyl hemiacetal | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.9036000000000002 | RDKit |
| 0.9036 | RDKit | |
| Molar Refractivity | 23.687799999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 144.039814124 g/mol | RDKit |
| Boiling Point | 104-105 °C @ 746 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| 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.
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MW = 144.09 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
