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2,4-Dichloro-6-Methoxy-1,3,5-Triazine
CAS: 3638-04-8 | C4H3Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3638-04-8
Molecular Formula:
C4H3Cl2N3O
Molecular Mass:
179.99 g/mol
Names and Synonyms:
2,4-Dichloro-6-Methoxy-1,3,5-Triazine
1,3,5-Triazine, 2,4-dichloro-6-methoxy-
s-Triazine, 2,4-dichloro-6-methoxy-
2,4-Dichloro-6-methoxy-1,3,5-triazine
2,4-Dichloro-6-methoxy-s-triazine
2-Methoxy-4,6-dichloro-s-triazine
4,6-Dichloro-2-methoxy-s-triazine
Dichloromethoxy-s-triazine
2-Methoxy-4,6-dichloro-1,3,5-triazine
6-Methoxy-2,4-dichloro-s-triazine
Methoxydichloro-s-triazine
NSC 50574
Dichloromethoxytriazine
Identifiers:
SMILES:
COc1nc(Cl)nc(Cl)n1
InChI:
InChI=1S/C4H3Cl2N3O/c1-10-4-8-2(5)7-3(6)9-4/h1H3
Key Properties
Melting Point
88-90 °C @ Solvent: Heptane
CAS Common Chemistry
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 | 179.99 g/mol | CAS Common Chemistry |
| 179.99400000000003 g/mol | RDKit | |
| 178.965317076 g/mol | RDKit | |
| 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 |
| LogP | 1.1869999999999998 | RDKit |
| Molar Refractivity | 36.39900000000001 | RDKit |
