1-butyl-3-(4-sulfonatobutyl)-1H-imidazol-3-ium

• ChemBase ID: 141717
• Molecular Formular: C11H20N2O3S
• Molecular Mass: 260.3531
• Monoisotopic Mass: 260.11946351
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 439937-61-8
• MDL Number: MFCD07784454
• PubChem SID: 162235951; 24873437
• PubChem CID: 16069366

CALCULATED PROPERTIES

• Acid pKa: -1.2987458
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.7247622
• LogD (pH = 7.4): -3.7247632
• Log P: -2.5483644
• Molar Refractivity: 65.8009 cm^3
• Polarizability: 26.517574 Å^3
• Polar Surface Area: 66.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (N)
• Antion Traces: bromide (Br-): ≤10 mg/kg; chloride (Cl-): ≤10 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤10 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C11H20N2O3S

DETAILS

Sigma Aldrich - 51131

Packaging
5, 50 g in glass bottle