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Cyanuric Acid
CAS: 108-80-5 | C3H3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-80-5
Molecular Formula:
C3H3N3O3
Molecular Weight:
129.075 g/mol
Names and Synonyms:
Cyanuric Acid
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione
Isocyanuric acid
s-Triazine-2,4,6(1H,3H,5H)-trione
Cyanuric acid
Tricyanic acid
Trihydroxycyanidine
2,4,6-Trihydroxy-1,3,5-triazine
s-Triazine-2,4,6-triol
Pseudocyanuric acid
2,4,6-Trihydroxy-s-triazine
2,4,6-Trioxohexahydro-1,3,5-triazine
5-Azabarbituric acid
ICA-P
1,3,5-Triazine-2,4,6-trione
NSC 6284
1,3,5-Triazine-2,4,6-triol
[1,3,5]Triazine-2,4,6-triol
Identifiers:
SMILES:
Oc1nc(O)nc(O)n1
InChI:
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.08 g/mol | Legacy Database |
| density | 2.50 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyanuric_acid None | Legacy Database |
| cas-boiling-point | 155-158 °C None | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)NC(=O)N1 None | Legacy Database |
| cas-density | 2.500 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ZFSLODLOARCGLH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 360 °C None | Legacy Database |
| cas-name | Cyanuric acid None | Legacy Database |
| wikipedia-name | Cyanuric acid None | Legacy Database |
| LogP | -1.0116000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.075 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.017440956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 99.36000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.8214 | RDKit |
