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Sodium Trichloroacetate
CAS: 650-51-1 | C2HCl3NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
650-51-1
Molecular Formula:
C2HCl3NaO2
Molecular Mass:
186.38 g/mol
Names and Synonyms:
Sodium Trichloroacetate
Acetic acid, 2,2,2-trichloro-, sodium salt (1:1)
STCA
Trichloroacetic acid sodium salt
TCA sodium salt
Varitox
Antiperz
NaTa
TCAN
Remazol Salt FD
Drimarene Salt FD
Acetic acid, trichloro-, sodium salt
Antyperz
Sodium TCA
Sodium trichloroacetate
Identifiers:
SMILES:
O=C(O)C(Cl)(Cl)Cl.[Na]
InChI:
InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);
Key Properties
Melting Point
165-200 °C (decomp)
CAS Common Chemistry
Density
0.90 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.38 g/mol | CAS Common Chemistry |
| 186.377 g/mol | RDKit | |
| 184.893981592 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_trichloroacetate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=AHFKXSVSQLNSSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-200 °C (decomp) | CAS Common Chemistry |
| Name | Sodium trichloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.0604 | RDKit |
| Molar Refractivity | 33.6798 | RDKit |
