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Trichloromelamine
CAS: 7673-09-8 | C3H3Cl3N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7673-09-8
Molecular Formula:
C3H3Cl3N6
Molecular Mass:
229.46 g/mol
Names and Synonyms:
Trichloromelamine
1,3,5-Triazine-2,4,6-triamine, N2,N4,N6-trichloro-
Melamine, N2,N4,N6-trichloro-
1,3,5-Triazine-2,4,6-triamine, N,N′,N′′-trichloro-
N2,N4,N6-Trichloro-1,3,5-triazine-2,4,6-triamine
Trichloromelamine
N,N′,N′′-Trichloromelamine
NSC 96963
2-N,4-N,6-N-Trichloro-1,3,5-triazine-2,4,6-triamine
Identifiers:
SMILES:
ClNc1nc(NCl)nc(NCl)n1
InChI:
InChI=1S/C3H3Cl3N6/c4-10-1-7-2(11-5)9-3(8-1)12-6/h(H3,7,8,9,10,11,12)
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 | 229.46 g/mol | CAS Common Chemistry |
| 229.45800000000003 g/mol | RDKit | |
| 227.94847713599998 g/mol | RDKit | |
| Canonical SMILES | ClNC=1N=C(N=C(N1)NCl)NCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Cl3N6/c4-10-1-7-2(11-5)9-3(8-1)12-6/h(H3,7,8,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KEPNSIARSTUPGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trichloromelamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.76 Ų | RDKit |
| LogP | 1.5686999999999998 | RDKit |
| Molar Refractivity | 48.254099999999994 | RDKit |
