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Molecule
Methyl 2,2,3,3,3-Pentafluoropropanoate
CAS: 378-75-6 · C4H3F5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 378-75-6
- Molecular Formula
- C4H3F5O2
- Molecular Mass
- 178.06 g/mol
Identifiers
CAS Registry Number
378-75-6
SMILES
COC(=O)C(F)(F)C(F)(F)F
InChI Key
JMKJCPUVEMZGEC-UHFFFAOYSA-N
InChI
InChI=1S/C4H3F5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3
Names and Synonyms
- Methyl 2,2,3,3,3-Pentafluoropropanoate Synonym
- Propanoic acid, 2,2,3,3,3-pentafluoro-, methyl ester Synonym
- Propionic acid, pentafluoro-, methyl ester Synonym
- Propanoic acid, pentafluoro-, methyl ester Synonym
- Methyl 2,2,3,3,3-pentafluoropropanoate Synonym
- Methyl pentafluoropropionate Synonym
- Methyl perfluoropropionate Synonym
- Methyl 2,2,3,3,3-pentafluoropropionate Synonym
- Methyl pentafluoropropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.06 g/mol | CAS Common Chemistry |
| 178.05599999999998 g/mol | RDKit | |
| 178.056 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.393 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 59.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H3F5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMKJCPUVEMZGEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2,2,3,3,3-pentafluoropropanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.3569999999999998 | RDKit |
| 1.357 | RDKit | |
| Molar Refractivity | 23.017999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 178.005320436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 178.06 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
