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31872-61-4 molecular structure
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4-methoxy-3-nitropyridine hydrochloride

ChemBase ID: 295347
Molecular Formular: C6H7ClN2O3
Molecular Mass: 190.58438
Monoisotopic Mass: 190.01451977
SMILES and InChIs

SMILES:
COc1ccncc1[N+](=O)[O-].Cl
Canonical SMILES:
COc1ccncc1[N+](=O)[O-].Cl
InChI:
InChI=1S/C6H6N2O3.ClH/c1-11-6-2-3-7-4-5(6)8(9)10;/h2-4H,1H3;1H
InChIKey:
RRJVDMBZMAGZGE-UHFFFAOYSA-N

Cite this record

CBID:295347 http://www.chembase.cn/molecule-295347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-nitropyridine hydrochloride
IUPAC Traditional name
4-methoxy-3-nitropyridine hydrochloride
Synonyms
4-Methoxy-3-nitropyridine hydrochloride
4-甲氧基-3-硝基吡啶盐酸盐
CAS Number
31872-61-4
MDL Number
MFCD00051995
PubChem SID
180680878
PubChem CID
355831

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 355831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.53780156  LogD (pH = 7.4) 0.53788525 
Log P 0.5378863  Molar Refractivity 36.6848 cm3
Polarizability 13.917002 Å3 Polar Surface Area 65.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 270°C dec. expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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