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Molecule
2-Chloro-4-Methoxypyridine
CAS: 17228-69-2 · C6H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17228-69-2
- Molecular Formula
- C6H6ClNO
- Molecular Mass
- 143.57 g/mol
Identifiers
CAS Registry Number
17228-69-2
SMILES
COc1ccnc(Cl)c1
InChI Key
PMTPFBWHUOWTNN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3
Names and Synonyms
- 2-Chloro-4-Methoxypyridine Synonym
- Pyridine, 2-chloro-4-methoxy- Synonym
- 2-Chloro-4-methoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.57 g/mol | CAS Common Chemistry |
| 143.573 g/mol | RDKit | |
| Boiling Point | 229-230 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMTPFBWHUOWTNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-methoxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 1.7435999999999998 | RDKit |
| 1.7436 | RDKit | |
| Molar Refractivity | 35.79900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 143.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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.
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MW = 143.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6ClNO.
