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Molecule
Ethyl Difluoroacetate
CAS: 454-31-9 · C4H6F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 454-31-9
- Molecular Formula
- C4H6F2O2
- Molecular Mass
- 124.09 g/mol
Identifiers
CAS Registry Number
454-31-9
SMILES
CCOC(=O)C(F)F
InChI Key
GZKHDVAKKLTJPO-UHFFFAOYSA-N
InChI
InChI=1S/C4H6F2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
Names and Synonyms
- Ethyl Difluoroacetate Common Name
- Acetic acid, 2,2-difluoro-, ethyl ester Synonym
- Acetic acid, difluoro-, ethyl ester Synonym
- Ethyl difluoroacetate Synonym
- Difluoroacetic acid ethyl ester Synonym
- Ethyl 2,2-difluoroacetate Synonym
- 2,2-Difluoroacetic acid ethyl ester Synonym
- α,α-Difluoroacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.09 g/mol | CAS Common Chemistry |
| 124.086 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.244 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 100 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H6F2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GZKHDVAKKLTJPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl difluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.8146 | RDKit |
| Molar Refractivity | 22.63699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 124.033585872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 124.09 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
