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Molecule
Pyridine, 4-Chloro-, 1-Oxide
CAS: 1121-76-2 · C5H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1121-76-2
- Molecular Formula
- C5H4ClNO
- Molecular Mass
- 129.55 g/mol
Identifiers
CAS Registry Number
1121-76-2
SMILES
[O-][n+]1ccc(Cl)cc1
InChI Key
DPJVRASYWYOFSJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H
Names and Synonyms
- Pyridine, 4-Chloro-, 1-Oxide Synonym
- Pyridine, 4-chloro-, 1-oxide Synonym
- Pyridine, 4-chloro-, oxide Synonym
- 4-Chloropyridine N-oxide Synonym
- TH 285N Synonym
- 4-Chloropyridine 1-oxide Synonym
- 4-Chloropyridine oxide Synonym
- NSC 5074 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.55 g/mol | CAS Common Chemistry |
| 129.54600000000002 g/mol | RDKit | |
| 129.546 g/mol | RDKit | |
| 129.543 g/mol | chempirical lib | |
| Canonical SMILES | O=N1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=DPJVRASYWYOFSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-189 °C | CAS Common Chemistry |
| Name | Pyridine, 4-chloro-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
| 26.94 Ų | RDKit | |
| LogP | 0.9734000000000002 | RDKit |
| 0.9734 | RDKit | |
| Molar Refractivity | 30.412 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.998141428 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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0 ppm
| 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 = 129.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4ClNO.
