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Molecule
2-Chloro-4,6-Dimethoxy-1,3,5-Triazine
CAS: 3140-73-6 · C5H6ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3140-73-6
- Molecular Formula
- C5H6ClN3O2
- Molecular Mass
- 175.58 g/mol
Identifiers
CAS Registry Number
3140-73-6
SMILES
COc1nc(Cl)nc(OC)n1
InChI Key
GPIQOFWTZXXOOV-UHFFFAOYSA-N
InChI
InChI=1S/C5H6ClN3O2/c1-10-4-7-3(6)8-5(9-4)11-2/h1-2H3
Names and Synonyms
- 2-Chloro-4,6-Dimethoxy-1,3,5-Triazine Synonym
- 1,3,5-Triazine, 2-chloro-4,6-dimethoxy- Synonym
- s-Triazine, 2-chloro-4,6-dimethoxy- Synonym
- 2-Chloro-4,6-dimethoxy-1,3,5-triazine Synonym
- 2-Chloro-4,6-dimethoxy-s-triazine Synonym
- 2,4-Dimethoxy-6-chloro-s-triazine Synonym
- 6-Chloro-2,4-dimethoxy-s-triazine Synonym
- 2,4-Dimethoxy-6-chloro-1,3,5-triazine Synonym
- 4,6-Dimethoxy-2-chloro-s-triazine Synonym
- NSC 46520 Synonym
- CDMT Synonym
- Chlorodimethoxytriazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.58 g/mol | CAS Common Chemistry |
| 175.57500000000002 g/mol | RDKit | |
| 175.575 g/mol | RDKit | |
| 175.572 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(N1)OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H6ClN3O2/c1-10-4-7-3(6)8-5(9-4)11-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPIQOFWTZXXOOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C @ Solvent: Heptane | CAS Common Chemistry |
| Name | 2-Chloro-4,6-dimethoxy-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.13000000000001 Ų | RDKit |
| 57.13 Ų | RDKit | |
| 55.54 Ų | chempirical lib | |
| LogP | 0.5421999999999999 | RDKit |
| 0.5422 | RDKit | |
| Molar Refractivity | 37.94100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 175.014854112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 175.58 g/mol. Edit any field — others recompute live.
