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Molecule
2(1H)-Pyridinone, 3,5,6-Trichloro-, Sodium Salt (1:1)
CAS: 37439-34-2 · C5H2Cl3NNaO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37439-34-2
- Molecular Formula
- C5H2Cl3NNaO
- Molecular Mass
- 221.43 g/mol
Identifiers
CAS Registry Number
37439-34-2
SMILES
Oc1nc(Cl)c(Cl)cc1Cl.[Na]
InChI Key
DXEYVFFFVOFVOK-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Cl3NO.Na/c6-2-1-3(7)5(10)9-4(2)8;/h1H,(H,9,10);
Names and Synonyms
- 2(1H)-Pyridinone, 3,5,6-Trichloro-, Sodium Salt (1:1) Systematic Name
- 2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt (1:1) Synonym
- 2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt Synonym
- Sodium 3,5,6-trichloro-2-pyridinol Synonym
- 3,5,6-Trichloro-2-pyridinol sodium salt Synonym
- Sodium 3,5,6-trichloro-2-pyridinate Synonym
- Sodium 3,5,6-trichloro-2-pyridinolate Synonym
- Sodium O-3,5,6-trichloro-2-pyridinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.43 g/mol | CAS Common Chemistry |
| 221.42600000000002 g/mol | RDKit | |
| 221.426 g/mol | RDKit | |
| 222.425 g/mol | chempirical lib | |
| 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.3666 | RDKit |
| Molar Refractivity | 46.68580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.90996600399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 221.43 g/mol. Edit any field — others recompute live.
