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Molecule
Flupropanate
CAS: 756-09-2 · C3H2F4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 756-09-2
- Molecular Formula
- C3H2F4O2
- Molecular Mass
- 146.04 g/mol
Identifiers
CAS Registry Number
756-09-2
SMILES
O=C(O)C(F)(F)C(F)F
InChI Key
PXRROZVNOOEPPZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)
Names and Synonyms
- Flupropanate Common Name
- Propanoic acid, 2,2,3,3-tetrafluoro- Synonym
- Propionic acid, 2,2,3,3-tetrafluoro- Synonym
- 2,2,3,3-Tetrafluoropropanoic acid Synonym
- 2,2,3,3-Tetrafluoropropionic acid Synonym
- ω-Hydrotetrafluoropropionic acid Synonym
- Flupropanate Synonym
- ω-Hydroperfluoropropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.04 g/mol | CAS Common Chemistry |
| 146.03900000000002 g/mol | RDKit | |
| 146.039 g/mol | RDKit | |
| Boiling Point | 134 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PXRROZVNOOEPPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Flupropanate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.9714 | RDKit |
| Molar Refractivity | 18.5868 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 145.999092184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 146.04 g/mol. Edit any field — others recompute live.
