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439937-61-8 molecular structure
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1-butyl-3-(4-sulfonatobutyl)-1H-imidazol-3-ium

ChemBase ID: 141717
Molecular Formular: C11H20N2O3S
Molecular Mass: 260.3531
Monoisotopic Mass: 260.11946351
SMILES and InChIs

SMILES:
CCCCn1cc[n+](c1)CCCCS(=O)(=O)[O-]
Canonical SMILES:
CCCCn1cc[n+](c1)CCCCS(=O)(=O)[O-]
InChI:
InChI=1S/C11H20N2O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16/h8-9,11H,2-7,10H2,1H3
InChIKey:
DTSDUBQXWJFKTP-UHFFFAOYSA-N

Cite this record

CBID:141717 http://www.chembase.cn/molecule-141717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-3-(4-sulfonatobutyl)-1H-imidazol-3-ium
IUPAC Traditional name
3-butyl-1-(4-sulfonatobutyl)imidazol-1-ium
Synonyms
4-(3-Butyl-1-imidazolio)-1-butanesulfonate
4-(3-丁基-1-咪唑)-1-丁烷磺酸盐
CAS Number
439937-61-8
MDL Number
MFCD07784454
PubChem SID
162235951
24873437
PubChem CID
16069366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
51131 external link Add to cart Please log in.
Data Source Data ID
PubChem 16069366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.2987458  H Acceptors
H Donor LogD (pH = 5.5) -3.7247622 
LogD (pH = 7.4) -3.7247632  Log P -2.5483644 
Molar Refractivity 65.8009 cm3 Polarizability 26.517574 Å3
Polar Surface Area 66.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (N) expand Show data source
Antion Traces
bromide (Br-): ≤10 mg/kg expand Show data source
chloride (Cl-): ≤10 mg/kg expand Show data source
fluoride (F-): ≤10 mg/kg expand Show data source
nitrate (NO3-): ≤10 mg/kg expand Show data source
phosphate (PO43-): ≤10 mg/kg expand Show data source
sulfate (SO42-): ≤10 mg/kg expand Show data source
Empirical Formula (Hill Notation)
C11H20N2O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 51131 external link
Packaging
5, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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