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Molecule
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
Identifiers
CAS Registry Number
650-51-1
SMILES
O=C(O)C(Cl)(Cl)Cl.[Na]
InChI Key
AHFKXSVSQLNSSC-UHFFFAOYSA-N
InChI
InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);
Names and Synonyms
- Sodium Trichloroacetate Synonym
- Acetic acid, 2,2,2-trichloro-, sodium salt (1:1) Synonym
- STCA Synonym
- Trichloroacetic acid sodium salt Synonym
- TCA sodium salt Synonym
- Varitox Synonym
- Antiperz Synonym
- NaTa Synonym
- TCAN Synonym
- Remazol Salt FD Synonym
- Drimarene Salt FD Synonym
- Acetic acid, trichloro-, sodium salt Synonym
- Antyperz Synonym
- Sodium TCA Synonym
- Sodium trichloroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.38 g/mol | CAS Common Chemistry |
| 186.377 g/mol | RDKit | |
| 187.376 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 184.893981592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 186.38 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
