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Sodium Dichloroisocyanurate Dihydrate
CAS: 51580-86-0 | C3H5Cl2N3NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51580-86-0
Molecular Formula:
C3H5Cl2N3NaO5
Molecular Mass:
256.99 g/mol
Names and Synonyms:
Sodium Dichloroisocyanurate Dihydrate
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-, sodium salt, hydrate (1:1:2)
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-, sodium salt, dihydrate
Sodium dichloroisocyanurate dihydrate
Identifiers:
SMILES:
O.O.O=c1nc(O)n(Cl)c(=O)n1Cl.[Na]
InChI:
InChI=1S/C3HCl2N3O3.Na.2H2O/c4-7-1(9)6-2(10)8(5)3(7)11;;;/h(H,6,9,10);;2*1H2
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 | 256.99 g/mol | CAS Common Chemistry |
| 256.985 g/mol | RDKit | |
| 255.9503949 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NC(=O)N(Cl)C(=O)N1Cl.O | CAS Common Chemistry |
| InChI | InChI=1S/C3HCl2N3O3.Na.2H2O/c4-7-1(9)6-2(10)8(5)3(7)11;;;/h(H,6,9,10);;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FIHQYHSNTSJNGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium dichloroisocyanurate dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 140.12 Ų | RDKit |
| LogP | -2.9158000000000004 | RDKit |
| Molar Refractivity | 49.90540000000001 | RDKit |
