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Molecule
Sodium Chlorodifluoroacetate
CAS: 1895-39-2 · C2HClF2NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1895-39-2
- Molecular Formula
- C2HClF2NaO2
- Molecular Mass
- 153.47 g/mol
Identifiers
CAS Registry Number
1895-39-2
SMILES
O=C(O)C(F)(F)Cl.[Na]
InChI Key
VGDJCNVLJDUYPK-UHFFFAOYSA-N
InChI
InChI=1S/C2HClF2O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);
Names and Synonyms
- Sodium Chlorodifluoroacetate Common Name
- Acetic acid, 2-chloro-2,2-difluoro-, sodium salt (1:1) Synonym
- Acetic acid, chlorodifluoro-, sodium salt Synonym
- Sodium chlorodifluoroacetate Synonym
- Sodium difluorochloroacetate Synonym
- Chlorodifluoroacetic acid sodium salt Synonym
- 2-Chloro-2,2-difluoroacetic acid sodium salt Synonym
- Sodium 2-chloro-2,2-difluoroacetate Synonym
- 2-Chloro-2,2-difluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.47 g/mol | CAS Common Chemistry |
| 153.46700000000004 g/mol | RDKit | |
| 153.467 g/mol | RDKit | |
| 154.472 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2HClF2O2.Na/c3-2(4,5)1(6)7;/h(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=VGDJCNVLJDUYPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium chlorodifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.5218 | RDKit |
| Molar Refractivity | 24.189799999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 152.953082672 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 = 153.47 g/mol. Edit any field — others recompute live.
