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1678-49-5 molecular structure
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3-bromo-4-nitropyridin-1-ium-1-olate

ChemBase ID: 88399
Molecular Formular: C5H3BrN2O3
Molecular Mass: 218.99292
Monoisotopic Mass: 217.93270397
SMILES and InChIs

SMILES:
[n+]1(ccc(c(c1)Br)[N+](=O)[O-])[O-]
Canonical SMILES:
[O-][n+]1ccc(c(c1)Br)[N+](=O)[O-]
InChI:
InChI=1S/C5H3BrN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
InChIKey:
YZQMKADIENBVLH-UHFFFAOYSA-N

Cite this record

CBID:88399 http://www.chembase.cn/molecule-88399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-nitropyridin-1-ium-1-olate
IUPAC Traditional name
3-bromo-4-nitropyridin-1-ium-1-olate
Synonyms
3-Bromo-4-nitropyridine N-oxide
3-BroMo-4-nitropyridine 1-oxide
3-Bromo-4-nitropyridine N-oxide
3-溴-4-硝基吡啶 N-氧化物
CAS Number
1678-49-5
EC Number
000-000-0
MDL Number
MFCD00085925
Beilstein Number
150822
PubChem SID
162075357
PubChem CID
548521

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.20415309  LogD (pH = 7.4) 0.20415327 
Log P 0.20415327  Molar Refractivity 41.1567 cm3
Polarizability 15.046028 Å3 Polar Surface Area 70.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.74151 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-154°C expand Show data source
152-154°C expand Show data source
Storage Warning
Harmful/Irritant 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
97% expand Show data source
98% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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