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Methyl Fluoroacetate
CAS: 453-18-9 | C3H5FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
453-18-9
Molecular Formula:
C3H5FO2
Molecular Mass:
92.07 g/mol
Names and Synonyms:
Methyl Fluoroacetate
Acetic acid, 2-fluoro-, methyl ester
Acetic acid, fluoro-, methyl ester
Methyl fluoroacetate
Methyl 2-fluoroacetate
Identifiers:
SMILES:
COC(=O)CF
InChI:
InChI=1S/C3H5FO2/c1-6-3(5)2-4/h2H2,1H3
Key Properties
Boiling Point
104.5 °C
CAS Common Chemistry
Melting Point
-35 °C
CAS Common Chemistry
Density
1.17 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 | 92.07 g/mol | CAS Common Chemistry |
| 92.06900000000002 g/mol | RDKit | |
| 92.02735762 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1744 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_fluoroacetate | CAS Common Chemistry |
| Boiling Point | 104.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CF | CAS Common Chemistry |
| InChI | InChI=1S/C3H5FO2/c1-6-3(5)2-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RJBYSQHLLIHSLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | Methyl fluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.1288999999999999 | RDKit |
| Molar Refractivity | 17.991 | RDKit |
