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Cyanuric Chloride
CAS: 108-77-0 | C3Cl3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-77-0
Molecular Formula:
C3Cl3N3
Molecular Mass:
184.41 g/mol
Names and Synonyms:
Cyanuric Chloride
2,4,6-Trichlorotriazine
sym-Trichlorotriazine
2,4,6-Trichloro-sym-triazine
Isocyanuric trichloride
1,3,5-Trichloro-2,4,6-triazine
Zorugeru W 08
Solgel W 08
NSC 3512
1,3,5-Triazine, 2,4,6-trichloro-
s-Triazine, 2,4,6-trichloro-
2,4,6-Trichloro-1,3,5-triazine
Cyanuric trichloride
Trichlorocyanidine
Trichloro-s-triazine
2,4,6-Trichloro-s-triazine
Cyanur chloride
Cyanuryl chloride
Cyanuric chloride
1,3,5-Trichlorotriazine
s-Triazine trichloride
Identifiers:
SMILES:
Clc1nc(Cl)nc(Cl)n1
InChI:
InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1
Key Properties
Boiling Point
192 °C
CAS Common Chemistry
Melting Point
146 °C
CAS Common Chemistry
Density
1.32 g/cm³
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 | 184.41 g/mol | CAS Common Chemistry |
| 184.413 g/mol | RDKit | |
| 182.91578004 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanuric_chloride | CAS Common Chemistry |
| Boiling Point | 192 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1N=C(Cl)N=C(Cl)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MGNCLNQXLYJVJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | Cyanuric chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.8318000000000003 | RDKit |
| Molar Refractivity | 34.857 | RDKit |
