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2(1H)-Pyridinone, 3,5,6-Trichloro-, Sodium Salt (1:1)
CAS: 37439-34-2 | C5H2Cl3NNaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37439-34-2
Molecular Formula:
C5H2Cl3NNaO
Molecular Mass:
221.43 g/mol
Names and Synonyms:
2(1H)-Pyridinone, 3,5,6-Trichloro-, Sodium Salt (1:1)
2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt (1:1)
2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt
Sodium 3,5,6-trichloro-2-pyridinol
3,5,6-Trichloro-2-pyridinol sodium salt
Sodium 3,5,6-trichloro-2-pyridinate
Sodium 3,5,6-trichloro-2-pyridinolate
Sodium O-3,5,6-trichloro-2-pyridinate
Identifiers:
SMILES:
Oc1nc(Cl)c(Cl)cc1Cl.[Na]
InChI:
InChI=1S/C5H2Cl3NO.Na/c6-2-1-3(7)5(10)9-4(2)8;/h1H,(H,9,10);
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 | 221.43 g/mol | CAS Common Chemistry |
| 221.42600000000002 g/mol | RDKit | |
| 219.90996600399998 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl3NO.Na/c6-2-1-3(7)5(10)9-4(2)8;/h1H,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=DXEYVFFFVOFVOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 2.3666 | RDKit |
| Molar Refractivity | 46.68580000000001 | RDKit |
