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2980-33-8 molecular structure
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3,5-dinitropyridin-2-ol

ChemBase ID: 92265
Molecular Formular: C5H3N3O5
Molecular Mass: 185.09442
Monoisotopic Mass: 185.00727021
SMILES and InChIs

SMILES:
n1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])O
Canonical SMILES:
[O-][N+](=O)c1cnc(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C5H3N3O5/c9-5-4(8(12)13)1-3(2-6-5)7(10)11/h1-2H,(H,6,9)
InChIKey:
KSZZJOXNRQKULB-UHFFFAOYSA-N

Cite this record

CBID:92265 http://www.chembase.cn/molecule-92265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dinitropyridin-2-ol
IUPAC Traditional name
3,5-dinitropyridin-2-ol
Synonyms
2-Hydroxy-3,5-dinitropyridine
3,5-Dinitro-2-pyridinol
2-Hydroxy-3,5-dinitropyridine
3,5-Dinitro-2-hydroxypyridine
2-羟基-3,5-二硝基吡啶
CAS Number
2980-33-8
MDL Number
MFCD00039716
MFCD00464509
Beilstein Number
196025
PubChem SID
162078963
24879239
PubChem CID
76324

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.445428  H Acceptors
H Donor LogD (pH = 5.5) 0.88079923 
LogD (pH = 7.4) -9.760236E-6  Log P 0.926434 
Molar Refractivity 38.8365 cm3 Polarizability 14.17078 Å3
Polar Surface Area 119.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175-179 °C(lit.) expand Show data source
176-179°C expand Show data source
Storage Warning
Irrtiant expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C5H3N3O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 551945 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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