Back to Search
Ethyl Fluoroacetate
CAS: 459-72-3 | C4H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
459-72-3
Molecular Formula:
C4H7FO2
Molecular Weight:
106.096 g/mol
Names and Synonyms:
Ethyl Fluoroacetate
Ethyl 2-fluoroacetate
Fluoroacetic acid ethyl ester
NSC 133459
Monofluoroacetic acid ethyl ester
Ethyl monofluoroacetate
Ethyl fluoroacetate
Acetic acid, fluoro-, ethyl ester
Acetic acid, 2-fluoro-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)CF
InChI:
InChI=1S/C4H7FO2/c1-2-7-4(6)3-5/h2-3H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 106.10 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database | |
| cas-boiling-point | 121.6 °C @ Press: 758 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OCC)CF | Legacy Database | |
| cas-density | 1.0926 g/cm3 @ Temp: 20.5 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H7FO2/c1-2-7-4(6)3-5/h2-3H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=VCYZVXRKYPKDQB-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Ethyl fluoroacetate | Legacy Database | |
| LogP | 0.519 | RDKit | |
| Molecular | Molecular Weight | 106.096 g/mol | RDKit |
| Exact | Exact Molecular Weight | 106.043007684 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Molar | Molar Refractivity | 22.60799999999999 | RDKit |
