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Molecule
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
Identifiers
CAS Registry Number
108-77-0
SMILES
Clc1nc(Cl)nc(Cl)n1
InChI Key
MGNCLNQXLYJVJD-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1
Names and Synonyms
- Cyanuric Chloride Common Name
- 2,4,6-Trichlorotriazine Synonym
- sym-Trichlorotriazine Synonym
- 2,4,6-Trichloro-sym-triazine Synonym
- Isocyanuric trichloride Synonym
- 1,3,5-Trichloro-2,4,6-triazine Synonym
- Zorugeru W 08 Synonym
- Solgel W 08 Synonym
- NSC 3512 Synonym
- 1,3,5-Triazine, 2,4,6-trichloro- Synonym
- s-Triazine, 2,4,6-trichloro- Synonym
- 2,4,6-Trichloro-1,3,5-triazine Synonym
- Cyanuric trichloride Synonym
- Trichlorocyanidine Synonym
- Trichloro-s-triazine Synonym
- 2,4,6-Trichloro-s-triazine Synonym
- Cyanur chloride Synonym
- Cyanuryl chloride Synonym
- Cyanuric chloride Synonym
- 1,3,5-Trichlorotriazine Synonym
- s-Triazine trichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.41 g/mol | CAS Common Chemistry |
| 184.413 g/mol | RDKit | |
| 184.404 g/mol | chempirical lib | |
| 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 |
| 37.08 Ų | chempirical lib | |
| LogP | 1.8318000000000003 | RDKit |
| 1.8318 | RDKit | |
| Molar Refractivity | 34.857 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.91578004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 184.41 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
