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Molecule
Dichloroisocyanuric Acid
CAS: 2782-57-2 · C3HCl2N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2782-57-2
- Molecular Formula
- C3HCl2N3O3
- Molecular Mass
- 197.97 g/mol
Identifiers
CAS Registry Number
2782-57-2
SMILES
O=c1nc(O)n(Cl)c(=O)n1Cl
InChI Key
CEJLBZWIKQJOAT-UHFFFAOYSA-N
InChI
InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)
Names and Synonyms
- Dichloroisocyanuric Acid Common Name
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro- Synonym
- s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro- Synonym
- s-Triazine-2,4,6(1H,3H,5H)-trione, dichloro- Synonym
- 1,3-Dichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione Synonym
- ACL 70 Synonym
- Dichlorocyanuric acid Synonym
- Dichloroisocyanuric acid Synonym
- 1,3-Dichloro-s-triazine-2,4,6-trione Synonym
- Troclosene Synonym
- Isocyanuric dichloride Synonym
- Fi Clor 71 Synonym
- CDB 60 Synonym
- Hilite 60 Synonym
- Orced Synonym
- Dichloroisocyanurate Synonym
- Neochlor 60 Synonym
- Dichlor Synonym
- DCCA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.97 g/mol | CAS Common Chemistry |
| 197.965 g/mol | RDKit | |
| 197.959 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichloroisocyanuric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)N(Cl)C(=O)N1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CEJLBZWIKQJOAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226.4-226.7 °C | CAS Common Chemistry |
| Name | Dichloroisocyanurate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.12 Ų | RDKit |
| LogP | -0.8856000000000002 | RDKit |
| -0.8856 | RDKit | |
| Molar Refractivity | 36.9238 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.939496252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 197.97 g/mol. Edit any field — others recompute live.
