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Molecule
2-Chloromethyl-4-(3-Methoxypropoxy)-3-Methylpyridine Hydrochloride
CAS: 153259-31-5 · C11H17Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 153259-31-5
- Molecular Formula
- C11H17Cl2NO2
- Molecular Mass
- 266.17 g/mol
Identifiers
CAS Registry Number
153259-31-5
SMILES
COCCCOc1ccnc(CCl)c1C.Cl
InChI Key
MNVYUQSFAJMSCS-UHFFFAOYSA-N
InChI
InChI=1S/C11H16ClNO2.ClH/c1-9-10(8-12)13-5-4-11(9)15-7-3-6-14-2;/h4-5H,3,6-8H2,1-2H3;1H
Names and Synonyms
- 2-Chloromethyl-4-(3-Methoxypropoxy)-3-Methylpyridine Hydrochloride Synonym
- Pyridine, 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methyl-, hydrochloride (1:1) Synonym
- Pyridine, 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methyl-, hydrochloride Synonym
- 2-Chloromethyl-4-(3-methoxypropoxy)-3-methylpyridine hydrochloride Synonym
- C 686 Synonym
- 2-Chloromethyl-3-methyl-4-(3-methoxypropoxy)pyridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.17 g/mol | CAS Common Chemistry |
| 266.16799999999995 g/mol | RDKit | |
| 266.168 g/mol | RDKit | |
| 266.162 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC1=NC=CC(OCCCOC)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16ClNO2.ClH/c1-9-10(8-12)13-5-4-11(9)15-7-3-6-14-2;/h4-5H,3,6-8H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MNVYUQSFAJMSCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloromethyl-4-(3-methoxypropoxy)-3-methylpyridine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 2.965920000000002 | RDKit |
| 2.9659 | RDKit | |
| Molar Refractivity | 67.76700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 265.063634144 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 = 266.17 g/mol. Edit any field — others recompute live.
