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Molecule
2-(Chloromethyl)-4-(3-Methoxypropoxy)-3-Methylpyridine
CAS: 117977-20-5 · C11H16ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117977-20-5
- Molecular Formula
- C11H16ClNO2
- Molecular Mass
- 229.71 g/mol
Identifiers
CAS Registry Number
117977-20-5
SMILES
COCCCOc1ccnc(CCl)c1C
InChI Key
XPYNCLYLFSMFQE-UHFFFAOYSA-N
InChI
InChI=1S/C11H16ClNO2/c1-9-10(8-12)13-5-4-11(9)15-7-3-6-14-2/h4-5H,3,6-8H2,1-2H3
Names and Synonyms
- 2-(Chloromethyl)-4-(3-Methoxypropoxy)-3-Methylpyridine Synonym
- Pyridine, 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methyl- Synonym
- 2-(Chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine Synonym
- 2-Chloromethyl-4-(3-methoxypropoxy)-3-methylpyridine Synonym
- 2-Chloromethyl-4-(3-methoxypropyloxy)-3-methylpyridine Synonym
- 2-Chloromethyl-3-methyl-4-(3-methoxypropoxy)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.71 g/mol | CAS Common Chemistry |
| 229.70699999999997 g/mol | RDKit | |
| 229.707 g/mol | RDKit | |
| 229.704 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1=NC=CC(OCCCOC)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16ClNO2/c1-9-10(8-12)13-5-4-11(9)15-7-3-6-14-2/h4-5H,3,6-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPYNCLYLFSMFQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.5441200000000004 | RDKit |
| 2.5441 | RDKit | |
| Molar Refractivity | 60.51900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 229.086956432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 229.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16ClNO2.
