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54079-68-4 molecular structure
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4-chloro-3-nitropyridin-1-ium chloride

ChemBase ID: 295037
Molecular Formular: C5H4Cl2N2O2
Molecular Mass: 195.00346
Monoisotopic Mass: 193.96498274
SMILES and InChIs

SMILES:
c1c[nH+]cc(c1Cl)[N+](=O)[O-].[Cl-]
Canonical SMILES:
[O-][N+](=O)c1c[nH+]ccc1Cl.[Cl-]
InChI:
InChI=1S/C5H3ClN2O2.ClH/c6-4-1-2-7-3-5(4)8(9)10;/h1-3H;1H
InChIKey:
YTPDMOPPRVGKEW-UHFFFAOYSA-N

Cite this record

CBID:295037 http://www.chembase.cn/molecule-295037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-nitropyridin-1-ium chloride
IUPAC Traditional name
4-chloro-3-nitropyridin-1-ium chloride
Synonyms
4-Chloro-3-nitropyridine hydrochloride
4-氯-3-硝基吡啶.盐酸盐
CAS Number
54079-68-4
EC Number
000-000-0
MDL Number
MFCD02683026
PubChem SID
180680568
PubChem CID
43835337

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 43835337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2996018  LogD (pH = 7.4) 1.2996023 
Log P 1.2996023  Molar Refractivity 36.2851 cm3
Polarizability 13.5970335 Å3 Polar Surface Area 57.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135-138°C expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
90+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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