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Molecule
2-(Chloromethyl)-3,4-Dimethoxypyridine Hydrochloride
CAS: 72830-09-2 · C8H11Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72830-09-2
- Molecular Formula
- C8H11Cl2NO2
- Molecular Mass
- 224.09 g/mol
Identifiers
CAS Registry Number
72830-09-2
SMILES
COc1ccnc(CCl)c1OC.Cl
InChI Key
YYRIKJFWBIEEDH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClNO2.ClH/c1-11-7-3-4-10-6(5-9)8(7)12-2;/h3-4H,5H2,1-2H3;1H
Names and Synonyms
- 2-(Chloromethyl)-3,4-Dimethoxypyridine Hydrochloride Synonym
- Pyridine, 2-(chloromethyl)-3,4-dimethoxy-, hydrochloride (1:1) Synonym
- Pyridine, 2-(chloromethyl)-3,4-dimethoxy-, hydrochloride Synonym
- 2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride Synonym
- 3,4-Dimethoxy-2-chloromethylpyridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.09 g/mol | CAS Common Chemistry |
| 224.08700000000002 g/mol | RDKit | |
| 224.087 g/mol | RDKit | |
| 224.081 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC1=NC=CC(OC)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO2.ClH/c1-11-7-3-4-10-6(5-9)8(7)12-2;/h3-4H,5H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YYRIKJFWBIEEDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 2.2594000000000007 | RDKit |
| 2.2594 | RDKit | |
| Molar Refractivity | 54.14600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 223.016683952 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.
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MW = 224.09 g/mol. Edit any field — others recompute live.
