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24807-55-4 molecular structure
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3-nitro-1H-1,2,4-triazole

ChemBase ID: 58273
Molecular Formular: C2H2N4O2
Molecular Mass: 114.06288
Monoisotopic Mass: 114.01777532
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])nc[nH]n1
Canonical SMILES:
[O-][N+](=O)c1n[nH]cn1
InChI:
InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)
InChIKey:
KUEFXPHXHHANKS-UHFFFAOYSA-N

Cite this record

CBID:58273 http://www.chembase.cn/molecule-58273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-1H-1,2,4-triazole
3-nitro-4H-1,2,4-triazole
IUPAC Traditional name
3-nitro-1H-1,2,4-triazole
3-nitro-4H-1,2,4-triazole
Synonyms
3-Nitro-1,2,4-triazole
3-Nitro-1H-1,2,4-triazole
3-Nitro-1H-1,2,4-triazole
3-NITRO-1,2,4-TRIAZOLE
3-nitro-4H-1,2,4-triazole
3-Nitro-1H-1,2,4-triazole
NSC 133107
3-NTR
3-硝基-1,2,4-三唑
3-硝基-1H-1,2,4-三唑
CAS Number
24807-55-4
EC Number
246-468-1
MDL Number
MFCD00009749
Beilstein Number
607167
PubChem SID
162063036
24854330
PubChem CID
90614

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.703439  H Acceptors
H Donor LogD (pH = 5.5) 0.20965375 
LogD (pH = 7.4) 0.20757015  Log P 0.20968038 
Molar Refractivity 25.186 cm3 Polarizability 8.4463 Å3
Polar Surface Area 84.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Light Yellow Solid expand Show data source
Melting Point
172 - 173°C expand Show data source
210 °C (dec.)(lit.) expand Show data source
210°C expand Show data source
215-216°C dec. expand Show data source
ca 215°C dec. expand Show data source
Hydrophobicity(logP)
-0.909 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
Download expand Show data source
Download expand Show data source
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German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (T) expand Show data source
95% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
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Empirical Formula (Hill Notation)
C2H2N4O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02155931 external link
Oligonucleotide reagent.
Sigma Aldrich - N3759 external link
Packaging
Packaged under Argon and sealed with PTFE-faced septum.
Sigma Aldrich - 241792 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - N585000 external link
Used in oligonucleotide synthesis. Also a radiosensitizer of hypoxic cells in vitro.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nagao, Y., et al.: Chem. Pharm. Bull., 37, 1951 (1989)
  • • Takaoka, M., et al.: J. Vet. Med. Sci., 56, 341 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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