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Molecule
Methyl 3,3-Difluoro-2-(Trifluoromethyl)Acrylate
CAS: 685-09-6 · C5H3F5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 685-09-6
- Molecular Formula
- C5H3F5O2
- Molecular Mass
- 190.07 g/mol
Identifiers
CAS Registry Number
685-09-6
SMILES
COC(=O)C(=C(F)F)C(F)(F)F
InChI Key
MRJFAPJDIVTPJG-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F5O2/c1-12-4(11)2(3(6)7)5(8,9)10/h1H3
Names and Synonyms
- Methyl 3,3-Difluoro-2-(Trifluoromethyl)Acrylate Systematic Name
- 2-Propenoic acid, 3,3-difluoro-2-(trifluoromethyl)-, methyl ester Synonym
- Acrylic acid, 3,3-difluoro-2-(trifluoromethyl)-, methyl ester Synonym
- Methyl perfluoromethacrylate Synonym
- Methyl 3,3-difluoro-2-(trifluoromethyl)acrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.07 g/mol | CAS Common Chemistry |
| 190.06699999999998 g/mol | RDKit | |
| 190.067 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=C(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F5O2/c1-12-4(11)2(3(6)7)5(8,9)10/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MRJFAPJDIVTPJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3,3-difluoro-2-(trifluoromethyl)acrylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.8722999999999999 | RDKit |
| 1.8723 | RDKit | |
| Molar Refractivity | 27.312999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 190.005320436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 190.07 g/mol. Edit any field — others recompute live.
