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1006-47-9 molecular structure
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8-iodoquinoline

ChemBase ID: 64547
Molecular Formular: C9H6IN
Molecular Mass: 255.05511
Monoisotopic Mass: 254.9544972
SMILES and InChIs

SMILES:
c12ncccc2cccc1I
Canonical SMILES:
Ic1cccc2c1nccc2
InChI:
InChI=1S/C9H6IN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H
InChIKey:
OBEGSKDGFBFMFJ-UHFFFAOYSA-N

Cite this record

CBID:64547 http://www.chembase.cn/molecule-64547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-iodoquinoline
IUPAC Traditional name
8-iodoquinoline
Synonyms
8-Iodoquinoline
CAS Number
1006-47-9
MDL Number
MFCD08062396
PubChem SID
162030286
PubChem CID
17750386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0574737  LogD (pH = 7.4) 3.059815 
Log P 3.059845  Molar Refractivity 53.3418 cm3
Polarizability 21.929136 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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