1,1′-Sulfonyldiimidazole
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1,1′-Sulfonyldiimidazole
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CAS No:
7189-69-7
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Formula:
C6H6N4O2S
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Chemical Name:
1,1′-Sulfonyldiimidazole
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Synonyms:
1H-Imidazole,1,1′-sulfonylbis-;Imidazole,1,1′-sulfonyldi-;1,1′-Sulfonylbis[1H-imidazole];1,1′-Sulfonyldiimidazole;N,N′-Sulfuryldiimidazole;1-Imidazol-1-ylsulfonylimidazole
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CAS No:
Characteristics
78.2
-0.2
white crystalline powder
1.6±0.1 g/cm3
140.1-140.6 °C
471ºC at 760 mmHg
238.7±24.0 °C
1.722
Safety Information
NONH for all modes of transport
3
R20/21/22;R36/37/38
S26-S36-S36/37/39
Xn:Harmful;
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,1′-Sulfonyldiimidazole Use and Manufacturing
To a solution of imidazole (79.00 g, i.i7 mol, 4.75 eq) in 633 mL of anhydrous dichloromethane wasa solution of sulfuryl chloride (20.0 mL, 0.25 mol, 1.0 eq) in 119 mL of anhydrous dichloromethane via cannulae transfer at 0°C under N2. Reaction warmed totemperature and continued to stir under N2 for 16 hours. The reaction wasand the filtrate condensed under reduced pressure to yield and off white solid.solid was recrystallized in 80 mL of refluxing isopropanol to yield N, N’ —sulfuryldiimidazole as a colorless crystalline solid (44.97g 92percent). 1H NMR (600 MHz, DMSO-d6) ö 8.51 (s, 1H), 7.92 (t, J = 1.5 Hz, 1H), 7.26 — 7.24 (m, iH), 3.33 (s, iH).NMR (i51 MHz, DMSO-d6) ö 138.14, 132.38, 118.93.C. 1, 1'-Bis-imidazole-1-sulfonyl (1-E). To a solution of compound 1-D (20.0 g, 294 mmol) in anhydrous CH
Computed Properties
Molecular Weight:198.21
XLogP3:-0.2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:198.02114662
Monoisotopic Mass:198.02114662
Topological Polar Surface Area:78.2
Heavy Atom Count:13
Complexity:251
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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