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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 Mass:
129.08 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)
Key Properties
Boiling Point
155-158 °C
CAS Common Chemistry
Melting Point
360 °C
CAS Common Chemistry
Density
2.50 g/cm³
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 | 129.08 g/mol | CAS Common Chemistry |
| 129.075 g/mol | RDKit | |
| 129.017440956 g/mol | RDKit | |
| Density | 2.50 g/cm³ | CAS Common Chemistry |
| 2.500 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanuric_acid | CAS Common Chemistry |
| Boiling Point | 155-158 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)NC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZFSLODLOARCGLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 360 °C | CAS Common Chemistry |
| Name | Cyanuric acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.36000000000001 Ų | RDKit |
| LogP | -1.0116000000000003 | RDKit |
| Molar Refractivity | 24.8214 | RDKit |
