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1121-76-2 molecular structure
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4-chloropyridin-1-ium-1-olate

ChemBase ID: 53988
Molecular Formular: C5H4ClNO
Molecular Mass: 129.54436
Monoisotopic Mass: 128.99814143
SMILES and InChIs

SMILES:
c1c[n+](ccc1Cl)[O-]
Canonical SMILES:
[O-][n+]1ccc(cc1)Cl
InChI:
InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H
InChIKey:
DPJVRASYWYOFSJ-UHFFFAOYSA-N

Cite this record

CBID:53988 http://www.chembase.cn/molecule-53988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloropyridin-1-ium-1-olate
IUPAC Traditional name
4-chloropyridin-1-ium-1-olate
4-chloropyridine N-oxide
Synonyms
4-Chloro-pyridine 1-oxide
4-Chloropyridine N-oxide
4-氯吡啶 N-氧化物
CAS Number
1121-76-2
EC Number
214-336-2
MDL Number
MFCD00047425
PubChem SID
24853896
162058751
PubChem CID
70724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.0994543  LogD (pH = 7.4) 0.09946105 
Log P 0.09946114  Molar Refractivity 32.3954 cm3
Polarizability 11.82312 Å3 Polar Surface Area 25.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 °C (dec.)(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H4ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232408 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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