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Molecule
2-(Chloromethyl)-4-Methoxy-3,5-Dimethylpyridine Hydrochloride
CAS: 86604-75-3 · C9H13Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86604-75-3
- Molecular Formula
- C9H13Cl2NO
- Molecular Mass
- 222.11 g/mol
Identifiers
CAS Registry Number
86604-75-3
SMILES
COc1c(C)cnc(CCl)c1C.Cl
InChI Key
LCJDHJOUOJSJGS-UHFFFAOYSA-N
InChI
InChI=1S/C9H12ClNO.ClH/c1-6-5-11-8(4-10)7(2)9(6)12-3;/h5H,4H2,1-3H3;1H
Names and Synonyms
- 2-(Chloromethyl)-4-Methoxy-3,5-Dimethylpyridine Hydrochloride Systematic Name
- Pyridine, 2-(chloromethyl)-4-methoxy-3,5-dimethyl-, hydrochloride (1:1) Synonym
- Pyridine, 2-(chloromethyl)-4-methoxy-3,5-dimethyl-, hydrochloride Synonym
- 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride Synonym
- 2-(Chloromethyl)-3,5-dimethyl-4-methoxypyridine hydrochloride Synonym
- CC-993 Synonym
- 3,5-Dimethyl-2-chloromethyl-4-methoxypyridine hydrochloride Synonym
- 2-(Chloromethyl)-4-methoxy-3,5-dimethyl-1-pyridinium chloride Synonym
- 3,5-Dimethyl-4-methoxy-2-chloromethyl pyridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.11 g/mol | CAS Common Chemistry |
| 222.115 g/mol | RDKit | |
| 222.109 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC1=NC=C(C(OC)=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12ClNO.ClH/c1-6-5-11-8(4-10)7(2)9(6)12-3;/h5H,4H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LCJDHJOUOJSJGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 2.867640000000002 | RDKit |
| 2.8676 | RDKit | |
| Molar Refractivity | 57.06800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 221.037419396 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 = 222.11 g/mol. Edit any field — others recompute live.
