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108004-98-4 molecular structure
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3,4-dichloro-2-methylpyridin-1-ium-1-olate

ChemBase ID: 173548
Molecular Formular: C6H5Cl2NO
Molecular Mass: 178.016
Monoisotopic Mass: 176.97481915
SMILES and InChIs

SMILES:
c1c[n+](c(c(c1Cl)Cl)C)[O-]
Canonical SMILES:
[O-][n+]1ccc(c(c1C)Cl)Cl
InChI:
InChI=1S/C6H5Cl2NO/c1-4-6(8)5(7)2-3-9(4)10/h2-3H,1H3
InChIKey:
VEPHOUHKTRTFRP-UHFFFAOYSA-N

Cite this record

CBID:173548 http://www.chembase.cn/molecule-173548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dichloro-2-methylpyridin-1-ium-1-olate
IUPAC Traditional name
3,4-dichloro-2-methylpyridin-1-ium-1-olate
Synonyms
2-Methyl-3,4-dichloropyridine N-Oxide
CAS Number
108004-98-4
PubChem SID
164229458
PubChem CID
13682789

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M301350 external link Add to cart
PubChem 13682789 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 13682789 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4206489  LogD (pH = 7.4) 1.420654 
Log P 1.420654  Molar Refractivity 42.3184 cm3
Polarizability 15.571412 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)
Solubility
Chloroform expand Show data source
Dimethyl Sulfoxide expand Show data source
Ethanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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