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139143-09-2 molecular structure
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1,3-bis(propan-2-yl)-1H-imidazol-3-ium chloride

ChemBase ID: 142801
Molecular Formular: C9H17ClN2
Molecular Mass: 188.69768
Monoisotopic Mass: 188.10802623
SMILES and InChIs

SMILES:
CC(C)n1cc[n+](c1)C(C)C.[Cl-]
Canonical SMILES:
CC(n1cc[n+](c1)C(C)C)C.[Cl-]
InChI:
InChI=1S/C9H17N2.ClH/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKey:
DOFXKPAOJLLPII-UHFFFAOYSA-M

Cite this record

CBID:142801 http://www.chembase.cn/molecule-142801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(propan-2-yl)-1H-imidazol-3-ium chloride
IUPAC Traditional name
1,3-diisopropylimidazol-1-ium chloride
Synonyms
N,N′-(Isopropyl)imidazolium chloride
1,3-Diisopropylimidazolium chloride
N,N′-(异丙基)氯化咪唑鎓
1,3-二异丙基咪唑氯
CAS Number
139143-09-2
MDL Number
MFCD03840577
PubChem SID
162237027
24884209
PubChem CID
11229242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11229242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9231105  LogD (pH = 7.4) -1.9231105 
Log P -1.9231105  Molar Refractivity 47.1875 cm3
Polarizability 18.286581 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
182-186 °C expand Show data source
182-186°C expand Show data source
Storage Warning
Moisture Sensitive 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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
97+% expand Show data source
Empirical Formula (Hill Notation)
C9H17ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 656577 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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