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2587-00-0 molecular structure
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2,6-dichloropyridin-1-ium-1-olate

ChemBase ID: 139639
Molecular Formular: C5H3Cl2NO
Molecular Mass: 163.98942
Monoisotopic Mass: 162.95916908
SMILES and InChIs

SMILES:
c1cc([n+](c(c1)Cl)[O-])Cl
Canonical SMILES:
[O-][n+]1c(Cl)cccc1Cl
InChI:
InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H
InChIKey:
RFOMGVDPYLWLOC-UHFFFAOYSA-N

Cite this record

CBID:139639 http://www.chembase.cn/molecule-139639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloropyridin-1-ium-1-olate
IUPAC Traditional name
2,6-dichloropyridin-1-ium-1-olate
Synonyms
2,6-Dichloropyridine N-oxide
2,6-Dichloropyridine-N-oxide
NSC 136569
2,6-Dichloropyridine 1-oxide
2,6-Dichloropyridine-1-oxide
2,6-二氯吡啶 N-氧化物
2,6-二氯吡啶N-氧化物
CAS Number
2587-00-0
MDL Number
MFCD00130246
PubChem SID
162233887
24881483
PubChem CID
817673

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1687008  LogD (pH = 7.4) 1.168701 
Log P 1.168701  Molar Refractivity 36.8252 cm3
Polarizability 13.936529 Å3 Polar Surface Area 26.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Orange-Yellow Crystals expand Show data source
Melting Point
136-140°C expand Show data source
138-142 °C(lit.) expand Show data source
139-140.5°C expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H3Cl2NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 594059 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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