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Sodium 2,4,5-Trichlorophenolate
CAS: 136-32-3 | C6H3Cl3NaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136-32-3
Molecular Formula:
C6H3Cl3NaO
Molecular Mass:
220.44 g/mol
Names and Synonyms:
Sodium 2,4,5-Trichlorophenolate
Phenol, 2,4,5-trichloro-, sodium salt (1:1)
Phenol, 2,4,5-trichloro-, sodium salt
Sodium, (2,4,5-trichlorophenoxy)-
Phenol, 2,4,5-trichloro-, sodium deriv.
Dowicide B
Sodium 2,4,5-trichlorophenate
2,4,5-Trichlorophenol sodium salt
Sodium 2,4,5-trichlorophenoxide
Sodium 2,4,5-trichlorophenolate
Identifiers:
SMILES:
Oc1cc(Cl)c(Cl)cc1Cl.[Na]
InChI:
InChI=1S/C6H3Cl3O.Na/c7-3-1-5(9)6(10)2-4(3)8;/h1-2,10H;
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 | 220.44 g/mol | CAS Common Chemistry |
| 220.43800000000002 g/mol | RDKit | |
| 218.91471703599998 g/mol | RDKit | |
| Canonical SMILES | [Na].ClC=1C=C(Cl)C(O)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3O.Na/c7-3-1-5(9)6(10)2-4(3)8;/h1-2,10H; | CAS Common Chemistry |
| InChI Key | InChIKey=WPQWITCZLCIZNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 2,4,5-trichlorophenolate | 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 | 2.9716000000000005 | RDKit |
| Molar Refractivity | 48.890800000000006 | RDKit |
