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Molecule
Pyridine, 4-Chloro-3-Methoxy-2-Methyl-, 1-Oxide
CAS: 122307-41-9 · C7H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122307-41-9
- Molecular Formula
- C7H8ClNO2
- Molecular Mass
- 173.60 g/mol
Identifiers
CAS Registry Number
122307-41-9
SMILES
COc1c(Cl)cc[n+]([O-])c1C
InChI Key
TWXMQDRFBLSXFN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClNO2/c1-5-7(11-2)6(8)3-4-9(5)10/h3-4H,1-2H3
Names and Synonyms
- Pyridine, 4-Chloro-3-Methoxy-2-Methyl-, 1-Oxide Systematic Name
- Pyridine, 4-chloro-3-methoxy-2-methyl-, 1-oxide Synonym
- 4-Chloro-3-methoxy-2-methylpyridine N-oxide Synonym
- 4-Chloro-2-methyl-3-methoxypyridine N-oxide Synonym
- 2-Methyl-3-methoxy-4-chloropyridine N-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.60 g/mol | CAS Common Chemistry |
| 173.59899999999996 g/mol | RDKit | |
| 173.599 g/mol | RDKit | |
| 173.596 g/mol | chempirical lib | |
| Canonical SMILES | O=N1=CC=C(Cl)C(OC)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO2/c1-5-7(11-2)6(8)3-4-9(5)10/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWXMQDRFBLSXFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyridine, 4-chloro-3-methoxy-2-methyl-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.17 Ų | RDKit |
| LogP | 1.2904199999999997 | RDKit |
| 1.2904 | RDKit | |
| 1.35 | chempirical lib | |
| Molar Refractivity | 41.70100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 173.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 173.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClNO2.
