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Methyl 2,2,3,3-Tetrafluoro-3-Methoxypropanoate
CAS: 755-73-7 | C5H6F4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
755-73-7
Molecular Formula:
C5H6F4O3
Molecular Mass:
190.09 g/mol
Names and Synonyms:
Methyl 2,2,3,3-Tetrafluoro-3-Methoxypropanoate
Propanoic acid, 2,2,3,3-tetrafluoro-3-methoxy-, methyl ester
Propionic acid, 2,2,3,3-tetrafluoro-3-methoxy-, methyl ester
Methyl 2,2,3,3-tetrafluoro-3-methoxypropanoate
Methyl 3-methoxyperfluoropropionate
Methyl 3-methoxytetrafluoropropionate
Methyl 2,2,3,3-tetrafluoro-3-methoxypropionate
Identifiers:
SMILES:
COC(=O)C(F)(F)C(F)(F)OC
InChI:
InChI=1S/C5H6F4O3/c1-11-3(10)4(6,7)5(8,9)12-2/h1-2H3
Key Properties
Boiling Point
66-71 °C @ Press: 49 Torr
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 | 190.09 g/mol | CAS Common Chemistry |
| 190.09199999999998 g/mol | RDKit | |
| 190.025306932 g/mol | RDKit | |
| Boiling Point | 66-71 °C @ Press: 49 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)(F)C(F)(F)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H6F4O3/c1-11-3(10)4(6,7)5(8,9)12-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDNOUXQCMAHOSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2,2,3,3-tetrafluoro-3-methoxypropanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.0338999999999998 | RDKit |
| Molar Refractivity | 28.918999999999993 | RDKit |
