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67478-46-0 molecular structure
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2-iodo-1-(triphenylmethyl)-1H-imidazole

ChemBase ID: 74786
Molecular Formular: C22H17IN2
Molecular Mass: 436.28825
Monoisotopic Mass: 436.04364655
SMILES and InChIs

SMILES:
n1(c(ncc1)I)C(c1ccccc1)(c1ccccc1)c1ccccc1
Canonical SMILES:
Ic1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C22H17IN2/c23-21-24-16-17-25(21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKey:
AAHIYUWXFHXGBO-UHFFFAOYSA-N

Cite this record

CBID:74786 http://www.chembase.cn/molecule-74786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-1-(triphenylmethyl)-1H-imidazole
IUPAC Traditional name
2-iodo-1-(triphenylmethyl)imidazole
Synonyms
2-Iodo-1-trityl-1H-imidazole
2-Iodo-1-tritylimidazole
2-碘-1-三苯基咪唑
CAS Number
67478-46-0
MDL Number
MFCD02179529
PubChem SID
162039704
PubChem CID
618240

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 618240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.244597  LogD (pH = 7.4) 6.2861695 
Log P 6.2867317  Molar Refractivity 111.1901 cm3
Polarizability 42.750713 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-171°C expand Show data source
Storage Warning
Irritant expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
97% expand Show data source
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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