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937807-73-3 molecular structure
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3-methyl-1-(2,4,6-trimethylphenyl)-1H-1,3-benzodiazol-3-ium iodide

ChemBase ID: 142853
Molecular Formular: C17H19IN2
Molecular Mass: 378.25063
Monoisotopic Mass: 378.05929662
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)C)n1c[n+](c2c1cccc2)C)C.[I-]
Canonical SMILES:
Cc1cc(C)c(c(c1)C)n1c[n+](c2c1cccc2)C.[I-]
InChI:
InChI=1S/C17H19N2.HI/c1-12-9-13(2)17(14(3)10-12)19-11-18(4)15-7-5-6-8-16(15)19;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKey:
GZUMUMKCXFZBLQ-UHFFFAOYSA-M

Cite this record

CBID:142853 http://www.chembase.cn/molecule-142853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-(2,4,6-trimethylphenyl)-1H-1,3-benzodiazol-3-ium iodide
IUPAC Traditional name
1-methyl-3-(2,4,6-trimethylphenyl)-1,3-benzodiazol-1-ium iodide
Synonyms
1-Methyl-3-(2,4,6-trimethylphenyl)-1H-benzimidazolium iodide
3-Mesityl-1-methyl-1H-benzimidazolium iodide
CAS Number
937807-73-3
MDL Number
MFCD16621405
PubChem SID
162237079
PubChem CID
16658422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
708585 external link Add to cart Please log in.
Data Source Data ID
PubChem 16658422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4368258  LogD (pH = 7.4) 0.4368258 
Log P 0.4368258  Molar Refractivity 90.2784 cm3
Polarizability 32.398273 Å3 Polar Surface Area 8.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
267-273 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C17H19IN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708585 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reagent for β-protonations of homoenolate equivalents1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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