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2-(Chloromethyl)-4-(3-Methoxypropoxy)-3-Methylpyridine
CAS: 117977-20-5 | C11H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117977-20-5
Molecular Formula:
C11H16ClNO2
Molecular Mass:
229.71 g/mol
Names and Synonyms:
2-(Chloromethyl)-4-(3-Methoxypropoxy)-3-Methylpyridine
Pyridine, 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methyl-
2-(Chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine
2-Chloromethyl-4-(3-methoxypropoxy)-3-methylpyridine
2-Chloromethyl-4-(3-methoxypropyloxy)-3-methylpyridine
2-Chloromethyl-3-methyl-4-(3-methoxypropoxy)pyridine
Identifiers:
SMILES:
COCCCOc1ccnc(CCl)c1C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.71 g/mol | CAS Common Chemistry |
| 229.70699999999997 g/mol | RDKit | |
| 229.086956432 g/mol | RDKit | |
| 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 |
| LogP | 2.5441200000000004 | RDKit |
| Molar Refractivity | 60.51900000000004 | RDKit |
