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Molecule
2,4-Dichloro-6-Methoxy-1,3,5-Triazine
CAS: 3638-04-8 · C4H3Cl2N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3638-04-8
- Molecular Formula
- C4H3Cl2N3O
- Molecular Mass
- 179.99 g/mol
Identifiers
CAS Registry Number
3638-04-8
SMILES
COc1nc(Cl)nc(Cl)n1
InChI Key
JKAPWXKZLYJQJJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H3Cl2N3O/c1-10-4-8-2(5)7-3(6)9-4/h1H3
Names and Synonyms
- 2,4-Dichloro-6-Methoxy-1,3,5-Triazine Systematic Name
- 1,3,5-Triazine, 2,4-dichloro-6-methoxy- Synonym
- s-Triazine, 2,4-dichloro-6-methoxy- Synonym
- 2,4-Dichloro-6-methoxy-1,3,5-triazine Synonym
- 2,4-Dichloro-6-methoxy-s-triazine Synonym
- 2-Methoxy-4,6-dichloro-s-triazine Synonym
- 4,6-Dichloro-2-methoxy-s-triazine Synonym
- Dichloromethoxy-s-triazine Synonym
- 2-Methoxy-4,6-dichloro-1,3,5-triazine Synonym
- 6-Methoxy-2,4-dichloro-s-triazine Synonym
- Methoxydichloro-s-triazine Synonym
- NSC 50574 Synonym
- Dichloromethoxytriazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.99 g/mol | CAS Common Chemistry |
| 179.99400000000003 g/mol | RDKit | |
| 179.994 g/mol | RDKit | |
| 179.988 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)N=C(N1)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H3Cl2N3O/c1-10-4-8-2(5)7-3(6)9-4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKAPWXKZLYJQJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-90 °C @ Solvent: Heptane | CAS Common Chemistry |
| Name | 2,4-Dichloro-6-methoxy-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.900000000000006 Ų | RDKit |
| 47.9 Ų | RDKit | |
| 46.31 Ų | chempirical lib | |
| LogP | 1.1869999999999998 | RDKit |
| 1.187 | RDKit | |
| Molar Refractivity | 36.39900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 178.965317076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 179.99 g/mol. Edit any field — others recompute live.
