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Sodium Chlorodifluoroacetate
CAS: 1895-39-2 | C2HClF2NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1895-39-2
Molecular Formula:
C2HClF2NaO2
Molecular Weight:
153.46700000000004 g/mol
Names and Synonyms:
Sodium Chlorodifluoroacetate
2-Chloro-2,2-difluoroacetate
Sodium 2-chloro-2,2-difluoroacetate
2-Chloro-2,2-difluoroacetic acid sodium salt
Chlorodifluoroacetic acid sodium salt
Sodium difluorochloroacetate
Sodium chlorodifluoroacetate
Acetic acid, chlorodifluoro-, sodium salt
Acetic acid, 2-chloro-2,2-difluoro-, sodium salt (1:1)
Identifiers:
SMILES:
O=C(O)C(F)(F)Cl.[Na]
InChI:
InChI=1S/C2HClF2O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.46700000000004 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.953082672 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Physical Properties | LogP | 0.5218 | RDKit |
| molecular_mass | 153.47 g/mol | Legacy Database | |
| cas-canonical-smile | [Na].O=C(O)C(F)(F)Cl | Legacy Database | |
| cas-inchi | InChI=1S/C2HClF2O2.Na/c3-2(4,5)1(6)7;/h(H,6,7); | Legacy Database | |
| cas-inchi-key | InChIKey=VGDJCNVLJDUYPK-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Sodium chlorodifluoroacetate | Legacy Database | |
| Molar | Molar Refractivity | 24.189799999999998 | RDKit |
