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Molecule
Phenol, 2,4,6-Trichloro-, Sodium Salt (1:1)
CAS: 3784-03-0 · C6H3Cl3NaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3784-03-0
- Molecular Formula
- C6H3Cl3NaO
- Molecular Mass
- 220.44 g/mol
Identifiers
CAS Registry Number
3784-03-0
SMILES
Oc1c(Cl)cc(Cl)cc1Cl.[Na]
InChI Key
WKIKLYKTZATKOK-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3O.Na/c7-3-1-4(8)6(10)5(9)2-3;/h1-2,10H;
Names and Synonyms
- Phenol, 2,4,6-Trichloro-, Sodium Salt (1:1) Synonym
- Phenol, 2,4,6-trichloro-, sodium salt (1:1) Synonym
- Phenol, 2,4,6-trichloro-, sodium salt Synonym
- Sodium 2,4,6-trichlorophenate Synonym
- 2,4,6-Trichlorophenol sodium salt Synonym
- Sodium 2,4,6-trichlorophenoxide Synonym
- Sodium 2,4,6-trichlorophenolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.44 g/mol | CAS Common Chemistry |
| 220.438 g/mol | RDKit | |
| 221.437 g/mol | chempirical lib | |
| Canonical SMILES | [Na].ClC=1C=C(Cl)C(O)=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3O.Na/c7-3-1-4(8)6(10)5(9)2-3;/h1-2,10H; | CAS Common Chemistry |
| InChI Key | InChIKey=WKIKLYKTZATKOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | Phenol, 2,4,6-trichloro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.9715999999999996 | RDKit |
| 2.9716 | RDKit | |
| 2.8 | chempirical lib | |
| Molar Refractivity | 48.890800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.91471703599998 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 = 220.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl3NaO.
