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28080-54-8 molecular structure
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2-iodo-5-nitropyridine

ChemBase ID: 142190
Molecular Formular: C5H3IN2O2
Molecular Mass: 249.99399
Monoisotopic Mass: 249.92392535
SMILES and InChIs

SMILES:
c1cc(ncc1[N+](=O)[O-])I
Canonical SMILES:
Ic1ccc(cn1)[N+](=O)[O-]
InChI:
InChI=1S/C5H3IN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H
InChIKey:
SJXWHBQWFBHASX-UHFFFAOYSA-N

Cite this record

CBID:142190 http://www.chembase.cn/molecule-142190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-5-nitropyridine
IUPAC Traditional name
2-iodo-5-nitropyridine
Synonyms
2-Iodo-5-nitropyridine
2-碘-5-硝基吡啶
CAS Number
28080-54-8
MDL Number
MFCD05863241
PubChem SID
24883502
162236420
PubChem CID
819492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6570897  LogD (pH = 7.4) 1.6570897 
Log P 1.6570897  Molar Refractivity 43.2922 cm3
Polarizability 16.88806 Å3 Polar Surface Area 56.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-168 °C(lit.) expand Show data source
163-168°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
22-37/38-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H317-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C5H3IN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 647004 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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