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1197957-18-8 molecular structure
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2-chloro-4-iodo-5-methylpyridine

ChemBase ID: 51598
Molecular Formular: C6H5ClIN
Molecular Mass: 253.46807
Monoisotopic Mass: 252.91552485
SMILES and InChIs

SMILES:
c1(cnc(cc1I)Cl)C
Canonical SMILES:
Clc1ncc(c(c1)I)C
InChI:
InChI=1S/C6H5ClIN/c1-4-3-9-6(7)2-5(4)8/h2-3H,1H3
InChIKey:
ZWCNVOMJDJPZHE-UHFFFAOYSA-N

Cite this record

CBID:51598 http://www.chembase.cn/molecule-51598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-iodo-5-methylpyridine
IUPAC Traditional name
2-chloro-4-iodo-5-methylpyridine
Synonyms
2-Chloro-4-iodo-5-methylpyridine
2-Chloro-4-iodo-5-methylpyridine
CAS Number
1197957-18-8
MDL Number
MFCD16610529
PubChem SID
162056361
PubChem CID
45480327

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0221565  LogD (pH = 7.4) 3.022161 
Log P 3.022161  Molar Refractivity 48.1709 cm3
Polarizability 18.427027 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H5ClIN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000739 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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