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Molecule
2-(Chloromethyl)-3,4-Dimethoxypyridine
CAS: 169905-10-6 · C8H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 169905-10-6
- Molecular Formula
- C8H10ClNO2
- Molecular Mass
- 187.63 g/mol
Identifiers
CAS Registry Number
169905-10-6
SMILES
COc1ccnc(CCl)c1OC
InChI Key
ZWFCXDBCXGDDOM-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClNO2/c1-11-7-3-4-10-6(5-9)8(7)12-2/h3-4H,5H2,1-2H3
Names and Synonyms
- 2-(Chloromethyl)-3,4-Dimethoxypyridine Systematic Name
- Pyridine, 2-(chloromethyl)-3,4-dimethoxy- Synonym
- 2-(Chloromethyl)-3,4-dimethoxypyridine Synonym
- 2-Chloromethyl-3,4-dimethoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.63 g/mol | CAS Common Chemistry |
| 187.626 g/mol | RDKit | |
| 187.623 g/mol | chempirical lib | |
| 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 |
| 30.82 Ų | chempirical lib | |
| LogP | 1.8376 | RDKit |
| 1.74 | chempirical lib | |
| Molar Refractivity | 46.898000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 187.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 187.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClNO2.
