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Molecule
Methyl 2,3,3,3-Tetrafluoropropanoate
CAS: 382-93-4 · C4H4F4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 382-93-4
- Molecular Formula
- C4H4F4O2
- Molecular Mass
- 160.07 g/mol
Identifiers
CAS Registry Number
382-93-4
SMILES
COC(=O)C(F)C(F)(F)F
InChI Key
YPGCUXBNTDXTKF-UHFFFAOYSA-N
InChI
InChI=1S/C4H4F4O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3
Names and Synonyms
- Methyl 2,3,3,3-Tetrafluoropropanoate Synonym
- Propanoic acid, 2,3,3,3-tetrafluoro-, methyl ester Synonym
- Propionic acid, 2,3,3,3-tetrafluoro-, methyl ester Synonym
- Methyl 2,3,3,3-tetrafluoropropanoate Synonym
- 2,3,3,3-Tetrafluoropropionic acid methyl ester Synonym
- Methyl 2,3,3,3-tetrafluoropropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.07 g/mol | CAS Common Chemistry |
| 160.066 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.353 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 96 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F4O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPGCUXBNTDXTKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2,3,3,3-tetrafluoropropanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.0598 | RDKit |
| Molar Refractivity | 22.966999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 160.014742248 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 = 160.07 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
