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36443-80-8 molecular structure
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3-benzyl-1-methyl-1H-imidazol-3-ium chloride

ChemBase ID: 301132
Molecular Formular: C11H13ClN2
Molecular Mass: 208.68732
Monoisotopic Mass: 208.07672611
SMILES and InChIs

SMILES:
[Cl-].C(c1ccccc1)[n+]1cn(cc1)C
Canonical SMILES:
Cn1cc[n+](c1)Cc1ccccc1.[Cl-]
InChI:
InChI=1S/C11H13N2.ClH/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;/h2-8,10H,9H2,1H3;1H/q+1;/p-1
InChIKey:
FCRZSGZCOGHOGF-UHFFFAOYSA-M

Cite this record

CBID:301132 http://www.chembase.cn/molecule-301132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzyl-1-methyl-1H-imidazol-3-ium chloride
IUPAC Traditional name
1-benzyl-3-methylimidazol-1-ium chloride
Synonyms
1-Methyl-3-benzylimidazolium chloride
1-Benzyl-3-methylimidazolium chloride
CAS Number
36443-80-8
MDL Number
MFCD07784451

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7454033  LogD (pH = 7.4) -1.7454033 
Log P -1.7454033  Molar Refractivity 53.4653 cm3
Polarizability 20.515415 Å3 Polar Surface Area 8.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Moisture 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
26-37-60 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
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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