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Molecule
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 Mass
- 106.10 g/mol
Identifiers
CAS Registry Number
459-72-3
SMILES
CCOC(=O)CF
InChI Key
VCYZVXRKYPKDQB-UHFFFAOYSA-N
InChI
InChI=1S/C4H7FO2/c1-2-7-4(6)3-5/h2-3H2,1H3
Names and Synonyms
- Ethyl Fluoroacetate Common Name
- Acetic acid, 2-fluoro-, ethyl ester Synonym
- Acetic acid, fluoro-, ethyl ester Synonym
- Ethyl fluoroacetate Synonym
- Ethyl monofluoroacetate Synonym
- Monofluoroacetic acid ethyl ester Synonym
- NSC 133459 Synonym
- Fluoroacetic acid ethyl ester Synonym
- Ethyl 2-fluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.10 g/mol | CAS Common Chemistry |
| 106.096 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0926 g/cm3 @ 20.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CF | CAS Common Chemistry |
| InChI | InChI=1S/C4H7FO2/c1-2-7-4(6)3-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCYZVXRKYPKDQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl fluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.519 | RDKit |
| Molar Refractivity | 22.60799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 106.043007684 g/mol | RDKit |
| Boiling Point | 121.6 °C @ 758 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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Quick conversion
MW = 106.10 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7FO2.
