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Dichloro-S-Triazine
CAS: 2831-66-5 | C3HCl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2831-66-5
Molecular Formula:
C3HCl2N3
Molecular Mass:
149.97 g/mol
Names and Synonyms:
Dichloro-S-Triazine
1,3,5-Triazine, 2,4-dichloro-
s-Triazine, 2,4-dichloro-
2,4-Dichloro-1,3,5-triazine
Dichloro-s-triazine
2,4-Dichloro-sym-triazine
4,6-Dichloro-s-triazine
2,6-Dichloro-1,3,5-triazine
2,4-Dichloro-s-triazine
2,4-Dichlorotriazine
Eco-Ever 6
Ekoeba 6
Identifiers:
SMILES:
Clc1ncnc(Cl)n1
InChI:
InChI=1S/C3HCl2N3/c4-2-6-1-7-3(5)8-2/h1H
Key Properties
Boiling Point
80-90 °C @ Press: 40 Torr
CAS Common Chemistry
Melting Point
50-52 °C
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 | 149.97 g/mol | CAS Common Chemistry |
| 149.96800000000002 g/mol | RDKit | |
| 148.954752392 g/mol | RDKit | |
| Boiling Point | 80-90 °C @ Press: 40 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=NC(Cl)=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3HCl2N3/c4-2-6-1-7-3(5)8-2/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=OMRXVBREYFZQHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-52 °C | CAS Common Chemistry |
| Name | Dichloro-s-triazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| LogP | 1.1784 | RDKit |
| Molar Refractivity | 29.846999999999998 | RDKit |
