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Molecule
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
Identifiers
CAS Registry Number
108-80-5
SMILES
Oc1nc(O)nc(O)n1
InChI Key
ZFSLODLOARCGLH-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
Names and Synonyms
- Cyanuric Acid Synonym
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione Synonym
- Isocyanuric acid Synonym
- s-Triazine-2,4,6(1H,3H,5H)-trione Synonym
- Cyanuric acid Synonym
- Tricyanic acid Synonym
- Trihydroxycyanidine Synonym
- 2,4,6-Trihydroxy-1,3,5-triazine Synonym
- s-Triazine-2,4,6-triol Synonym
- Pseudocyanuric acid Synonym
- 2,4,6-Trihydroxy-s-triazine Synonym
- 2,4,6-Trioxohexahydro-1,3,5-triazine Synonym
- 5-Azabarbituric acid Synonym
- ICA-P Synonym
- 1,3,5-Triazine-2,4,6-trione Synonym
- NSC 6284 Synonym
- 1,3,5-Triazine-2,4,6-triol Synonym
- [1,3,5]Triazine-2,4,6-triol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.08 g/mol | CAS Common Chemistry |
| 129.075 g/mol | RDKit | |
| Density | 2.50 g/cm³ | CAS Common Chemistry |
| 2.500 g/cm3 @ 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 |
| 99.36 Ų | RDKit | |
| 97.77 Ų | chempirical lib | |
| LogP | -1.0116000000000003 | RDKit |
| -1.0116 | RDKit | |
| Molar Refractivity | 24.8214 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.017440956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 129.08 g/mol; density = 2.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3N3O3.
