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2-(Chloromethyl)-3,4-Dimethoxypyridine
CAS: 169905-10-6 | C8H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
169905-10-6
Molecular Formula:
C8H10ClNO2
Molecular Mass:
187.63 g/mol
Names and Synonyms:
2-(Chloromethyl)-3,4-Dimethoxypyridine
Pyridine, 2-(chloromethyl)-3,4-dimethoxy-
2-(Chloromethyl)-3,4-dimethoxypyridine
2-Chloromethyl-3,4-dimethoxypyridine
Identifiers:
SMILES:
COc1ccnc(CCl)c1OC
InChI:
InChI=1S/C8H10ClNO2/c1-11-7-3-4-10-6(5-9)8(7)12-2/h3-4H,5H2,1-2H3
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 | 187.63 g/mol | CAS Common Chemistry |
| 187.626 g/mol | RDKit | |
| 187.04000624 g/mol | RDKit | |
| Canonical SMILES | ClCC1=NC=CC(OC)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO2/c1-11-7-3-4-10-6(5-9)8(7)12-2/h3-4H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWFCXDBCXGDDOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-3,4-dimethoxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.8376 | RDKit |
| Molar Refractivity | 46.898000000000025 | RDKit |
