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Molecule
2-(Chloromethyl)-4,6-Dimethoxypyrimidine
CAS: 114108-86-0 · C7H9ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114108-86-0
- Molecular Formula
- C7H9ClN2O2
- Molecular Mass
- 188.61 g/mol
Identifiers
CAS Registry Number
114108-86-0
SMILES
COc1cc(OC)nc(CCl)n1
InChI Key
BWCCPOQIMGGGQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H9ClN2O2/c1-11-6-3-7(12-2)10-5(4-8)9-6/h3H,4H2,1-2H3
Names and Synonyms
- 2-(Chloromethyl)-4,6-Dimethoxypyrimidine Synonym
- Pyrimidine, 2-(chloromethyl)-4,6-dimethoxy- Synonym
- 2-(Chloromethyl)-4,6-dimethoxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.61 g/mol | CAS Common Chemistry |
| 188.614 g/mol | RDKit | |
| 188.611 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1=NC(OC)=CC(=N1)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9ClN2O2/c1-11-6-3-7(12-2)10-5(4-8)9-6/h3H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BWCCPOQIMGGGQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-42 °C | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-4,6-dimethoxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.24 Ų | RDKit |
| 43.18 Ų | chempirical lib | |
| LogP | 1.2326 | RDKit |
| Molar Refractivity | 44.69300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 188.035255208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 188.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9ClN2O2.
