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59782-89-7 molecular structure
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2-chloro-5-iodo-3-methylpyridine

ChemBase ID: 52735
Molecular Formular: C6H5ClIN
Molecular Mass: 253.46807
Monoisotopic Mass: 252.91552485
SMILES and InChIs

SMILES:
c1(cnc(c(c1)C)Cl)I
Canonical SMILES:
Ic1cnc(c(c1)C)Cl
InChI:
InChI=1S/C6H5ClIN/c1-4-2-5(8)3-9-6(4)7/h2-3H,1H3
InChIKey:
RKRUYZVVYJIPRA-UHFFFAOYSA-N

Cite this record

CBID:52735 http://www.chembase.cn/molecule-52735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-iodo-3-methylpyridine
IUPAC Traditional name
2-chloro-5-iodo-3-methylpyridine
Synonyms
2-Chloro-5-iodo-3-methylpyridine
CAS Number
59782-89-7
MDL Number
MFCD09037455
PubChem SID
162057498
PubChem CID
22602819

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22602819 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0221598  LogD (pH = 7.4) 3.022161 
Log P 3.022161  Molar Refractivity 48.1709 cm3
Polarizability 18.43247 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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