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Molecule
2-(Chloromethyl)-4-Methoxy-3,5-Dimethylpyridine
CAS: 84006-10-0 · C9H12ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84006-10-0
- Molecular Formula
- C9H12ClNO
- Molecular Mass
- 185.65 g/mol
Identifiers
CAS Registry Number
84006-10-0
SMILES
COc1c(C)cnc(CCl)c1C
InChI Key
SRKVJDYNPSMHJM-UHFFFAOYSA-N
InChI
InChI=1S/C9H12ClNO/c1-6-5-11-8(4-10)7(2)9(6)12-3/h5H,4H2,1-3H3
Names and Synonyms
- 2-(Chloromethyl)-4-Methoxy-3,5-Dimethylpyridine Systematic Name
- Pyridine, 2-(chloromethyl)-4-methoxy-3,5-dimethyl- Synonym
- 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine Synonym
- 2-Chloromethyl-3,5-dimethyl-4-methoxypyridine Synonym
- 4-Methoxy-3,5-dimethyl-2-(chloromethyl)pyridine Synonym
- 2-Chlormethyl-4-methoxy-3,5-dimethyl pyridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.65 g/mol | CAS Common Chemistry |
| 185.654 g/mol | RDKit | |
| 185.651 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1=NC=C(C(OC)=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12ClNO/c1-6-5-11-8(4-10)7(2)9(6)12-3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SRKVJDYNPSMHJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.4458400000000005 | RDKit |
| 2.4458 | RDKit | |
| 2.41 | chempirical lib | |
| Molar Refractivity | 49.82000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 185.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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.
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MW = 185.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12ClNO.
