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37067-95-1 molecular structure
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2-iodo-1-methyl-1H-imidazole

ChemBase ID: 64325
Molecular Formular: C4H5IN2
Molecular Mass: 208.00037
Monoisotopic Mass: 207.94974617
SMILES and InChIs

SMILES:
c1(n(ccn1)C)I
Canonical SMILES:
Cn1ccnc1I
InChI:
InChI=1S/C4H5IN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
InChIKey:
BKRACZNEJSCZML-UHFFFAOYSA-N

Cite this record

CBID:64325 http://www.chembase.cn/molecule-64325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-1-methyl-1H-imidazole
IUPAC Traditional name
2-iodo-1-methylimidazole
Synonyms
2-Iodo-1-methyl-1H-imidazole
2-Iodo-1-methylimidazole
2-碘-1-甲基咪唑
CAS Number
37067-95-1
MDL Number
MFCD00661606
PubChem SID
162030064
PubChem CID
335835

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0655764  LogD (pH = 7.4) 1.1288935 
Log P 1.1297765  Molar Refractivity 36.1399 cm3
Polarizability 14.397564 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79-82°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
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
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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