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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
Names and Synonyms:
Dichloroisocyanuric Acid
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-
s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-
s-Triazine-2,4,6(1H,3H,5H)-trione, dichloro-
1,3-Dichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
ACL 70
Dichlorocyanuric acid
Dichloroisocyanuric acid
1,3-Dichloro-s-triazine-2,4,6-trione
Troclosene
Isocyanuric dichloride
Fi Clor 71
CDB 60
Hilite 60
Orced
Dichloroisocyanurate
Neochlor 60
Dichlor
DCCA
Identifiers:
SMILES:
O=c1nc(O)n(Cl)c(=O)n1Cl
InChI:
InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)
Key Properties
Melting Point
226.4-226.7 °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 | 197.97 g/mol | CAS Common Chemistry |
| 197.965 g/mol | RDKit | |
| 196.939496252 g/mol | RDKit | |
| 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 |
| Dichloroisocyanuric acid | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | 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 |
| Molar Refractivity | 36.9238 | RDKit |
