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Molecule
Propanoic Acid, 2,2,3,3,3-Pentafluoro-, Sodium Salt (1:1)
CAS: 378-77-8 · C3HF5NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 378-77-8
- Molecular Formula
- C3HF5NaO2
- Molecular Mass
- 187.02 g/mol
Identifiers
CAS Registry Number
378-77-8
SMILES
O=C(O)C(F)(F)C(F)(F)F.[Na]
InChI Key
JEBRSEGXGIEJTP-UHFFFAOYSA-N
InChI
InChI=1S/C3HF5O2.Na/c4-2(5,1(9)10)3(6,7)8;/h(H,9,10);
Names and Synonyms
- Propanoic Acid, 2,2,3,3,3-Pentafluoro-, Sodium Salt (1:1) Synonym
- Propanoic acid, 2,2,3,3,3-pentafluoro-, sodium salt (1:1) Synonym
- Propionic acid, pentafluoro-, sodium salt Synonym
- Propanoic acid, pentafluoro-, sodium salt Synonym
- Sodium perfluoropropionate Synonym
- Sodium pentafluoropropionate Synonym
- Sodium pentafluoropropanoate Synonym
- Sodium perfluoropropanoate Synonym
- 2,2,3,3,3-Pentafluoropropanoic acid sodium salt Synonym
- Pentafluoropropionic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.02 g/mol | CAS Common Chemistry |
| 187.019 g/mol | RDKit | |
| 188.027 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3HF5O2.Na/c4-2(5,1(9)10)3(6,7)8;/h(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=JEBRSEGXGIEJTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2,2,3,3,3-pentafluoro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8877999999999999 | RDKit |
| 0.8878 | RDKit | |
| Molar Refractivity | 24.391800000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 186.979439652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 187.02 g/mol. Edit any field — others recompute live.
