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108-80-5 molecular structure
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1,3,5-triazine-2,4,6-triol

ChemBase ID: 108788
Molecular Formular: C3H3N3O3
Molecular Mass: 129.07422
Monoisotopic Mass: 129.01744097
SMILES and InChIs

SMILES:
Oc1nc(O)nc(O)n1
Canonical SMILES:
Oc1nc(O)nc(n1)O
InChI:
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
InChIKey:
ZFSLODLOARCGLH-UHFFFAOYSA-N

Cite this record

CBID:108788 http://www.chembase.cn/molecule-108788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-triazine-2,4,6-triol
IUPAC Traditional name
cyanuric acid
Synonyms
CYANURIC ACID
1,3,5-Triazine-2,4,6-triol
1,3,5-Triazine-2,4,6-trione
2,4,6-Trihydroxy-1,3,5-triazine
2,4,6-Trihydroxy-s-triazine
NSC 6284
Pseudocyanuric Acid
Tricyanic Acid
Cyanuric acid
1,3,5-triazine-2,4,6-triol
氰尿酸
CAS Number
108-80-5
EC Number
203-618-0
MDL Number
MFCD00082990
Beilstein Number
126982
Merck Index
142698
PubChem SID
162094476
PubChem CID
7956

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.5854  H Acceptors
H Donor LogD (pH = 5.5) 0.9813941 
LogD (pH = 7.4) 0.9813938  Log P 0.9813941 
Molar Refractivity 28.3023 cm3 Polarizability 9.800924 Å3
Polar Surface Area 99.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>350°C (dec.) expand Show data source
>360°C expand Show data source
358 - 360°C expand Show data source
Density
0.8 g/ml expand Show data source
2.5 expand Show data source
Hydrophobicity(logP)
0.958 expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
XZ1800000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

TRC TRC MP Biomedicals MP Biomedicals
Toronto Research Chemicals - C987715 external link
Diagnostic determination of Melamine and related compounds in kidney tissue.
MP Biomedicals - 05208715 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mast, R., et al.: Food Chem. Toxicol., 21, 807 (1983)
  • • Yokley, R., et al.: J. Agric. Food Chem., 48, 3352 (1983)
  • • Ehling, S., et al.: Food Addit. Contam., 24, 1319 (1983)
  • • Vail, T., et al.: J. Anal. Toxicol., 31, 304 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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