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2-(Chloromethyl)-3,4-Dimethoxypyridine Hydrochloride
CAS: 72830-09-2 | C8H11Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72830-09-2
Molecular Formula:
C8H11Cl2NO2
Molecular Mass:
224.09 g/mol
Names and Synonyms:
2-(Chloromethyl)-3,4-Dimethoxypyridine Hydrochloride
Pyridine, 2-(chloromethyl)-3,4-dimethoxy-, hydrochloride (1:1)
Pyridine, 2-(chloromethyl)-3,4-dimethoxy-, hydrochloride
2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride
3,4-Dimethoxy-2-chloromethylpyridine hydrochloride
Identifiers:
SMILES:
COc1ccnc(CCl)c1OC.Cl
InChI:
InChI=1S/C8H10ClNO2.ClH/c1-11-7-3-4-10-6(5-9)8(7)12-2;/h3-4H,5H2,1-2H3;1H
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 | 224.09 g/mol | CAS Common Chemistry |
| 224.08700000000002 g/mol | RDKit | |
| 223.016683952 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCC1=NC=CC(OC)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO2.ClH/c1-11-7-3-4-10-6(5-9)8(7)12-2;/h3-4H,5H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YYRIKJFWBIEEDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.35 Ų | RDKit |
| LogP | 2.2594000000000007 | RDKit |
| Molar Refractivity | 54.14600000000003 | RDKit |
