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Sodium Chloroacetate
CAS: 3926-62-3 | C2H3ClNaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3926-62-3
Molecular Formula:
C2H3ClNaO2
Molecular Weight:
117.48700000000001 g/mol
Names and Synonyms:
Sodium Chloroacetate
Acetic acid, 2-chloro-, sodium salt (1:1)
Acetic acid, chloro-, sodium salt
Sodium chloroacetate
Chloroacetic acid sodium salt
Sodium monochloroacetate
SMA
SMA (herbicide)
Monochloroacetic acid sodium salt
Sodium 2-chloroacetate
Sodium α-chloroacetate
Sodium chloroethanoate
Sodium monochloroactetate
Identifiers:
SMILES:
O=C(O)CCl.[Na]
InChI:
InChI=1S/C2H3ClO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.48700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.971926296 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.07100000000000001 | RDKit |
| molecular_mass | 117.49 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_chloroacetate None | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)CCl None | Legacy Database |
| cas-inchi | InChI=1S/C2H3ClO2.Na/c3-1-2(4)5;/h1H2,(H,4,5); None | Legacy Database |
| cas-inchi-key | InChIKey=ATACSYDDCNWCLV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150-200 °C (decomp) None | Legacy Database |
| cas-name | Sodium chloroacetate None | Legacy Database |
| wikipedia-name | Sodium chloroacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.109799999999996 | RDKit |
