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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
Names and Synonyms:
Ethyl Difluoroacetate
Acetic acid, 2,2-difluoro-, ethyl ester
Acetic acid, difluoro-, ethyl ester
Ethyl difluoroacetate
Difluoroacetic acid ethyl ester
Ethyl 2,2-difluoroacetate
2,2-Difluoroacetic acid ethyl ester
α,α-Difluoroacetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(F)F
InChI:
InChI=1S/C4H6F2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
Key Properties
Boiling Point
100 °C
CAS Common Chemistry
Density
1.24 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.09 g/mol | CAS Common Chemistry |
| 124.086 g/mol | RDKit | |
| 124.033585872 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.244 g/cm3 @ Temp: 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 | RDKit |
