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71759-89-2 molecular structure
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4-iodo-1H-imidazole

ChemBase ID: 64166
Molecular Formular: C3H3IN2
Molecular Mass: 193.97379
Monoisotopic Mass: 193.93409611
SMILES and InChIs

SMILES:
[nH]1c(cnc1)I
Canonical SMILES:
Ic1cnc[nH]1
InChI:
InChI=1S/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
InChIKey:
BHCMXJKPZOPRNN-UHFFFAOYSA-N

Cite this record

CBID:64166 http://www.chembase.cn/molecule-64166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-1H-imidazole
5-iodo-1H-imidazole
IUPAC Traditional name
4-iodo-1H-imidazole
4-iodo-3H-imidazole
Synonyms
4-Iodo-1H-imidazole
4-Iodoimidazole
4(5)-Iodoimidazole
4-iodo-1H-Imidazole
4(5)-Iodoimidazole
4-Iodoimidazole
5-Iodo-1H-imidazole
4(5)-Iodoimidazole
4(5)-碘咪唑
CAS Number
71759-89-2
MDL Number
MFCD01632213
Beilstein Number
1616
PubChem SID
162029905
PubChem CID
606522

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 32.0834 cm3 Polarizability 12.633996 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 12.022129 
H Acceptors H Donor
LogD (pH = 5.5) 0.7180039  LogD (pH = 7.4) 0.8148351 
Log P 0.8163079 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Partially Sol. in Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
135-138°C expand Show data source
136-137°C expand Show data source
137-138°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon/Light Sensitive expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
94% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I708100 external link
Imidazole rings are found in numberous natural compounds such as enzymes, nucleic acid, and alkaloids that play a role in biological processes.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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