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1171919-75-7 molecular structure
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2-chloro-4-iodopyridine-3-carbonitrile

ChemBase ID: 44894
Molecular Formular: C6H2ClIN2
Molecular Mass: 264.45095
Monoisotopic Mass: 263.89512375
SMILES and InChIs

SMILES:
c1cnc(c(c1I)C#N)Cl
Canonical SMILES:
N#Cc1c(I)ccnc1Cl
InChI:
InChI=1S/C6H2ClIN2/c7-6-4(3-9)5(8)1-2-10-6/h1-2H
InChIKey:
BQFOSZGLMPGGLY-UHFFFAOYSA-N

Cite this record

CBID:44894 http://www.chembase.cn/molecule-44894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-iodopyridine-3-carbonitrile
IUPAC Traditional name
2-chloro-4-iodopyridine-3-carbonitrile
Synonyms
2-Chloro-4-iodonicotinonitrile
2-Chloro-3-cyano-4-iodopyridine
2-Chloro-4-iodo-3-pyridinecarbonitrile
CAS Number
1171919-75-7
MDL Number
MFCD12401632
PubChem SID
162049657
PubChem CID
46737831

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.364836  LogD (pH = 7.4) 2.364836 
Log P 2.364836  Molar Refractivity 48.8513 cm3
Polarizability 18.606459 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142-147 °C expand Show data source
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)
C6H2ClIN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 748749 external link
包装
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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