1,1'-sulphonylbis-1H-imidazole
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Basic information
- CAS
7189-69-7- Standard SMILES
O=S(=O)(n1ccnc1)n1ccnc1- InChIKey
ZLKNPIVTWNMMMH-UHFFFAOYSA-N- Molecular formula
- C6H6N4O2S
- Average molar mass
- 198.21 g/mol
- Monoisotopic mass
- 198.02114662
Names & identifiers
- Preferred name
- 1,1'-sulphonylbis-1H-imidazole
- IUPAC
- 1-imidazol-1-ylsulfonylimidazole
- English name
- 1,1'-Sulfonyldiimidazole
- Molecular formula
- C6H6N4O2S
- Molecular weight
- 198.2
Names & synonyms
1,1'-Sulfonyldiimidazole7189-69-71,1'-Sulphonylbis-1H-imidazoleEINECS 230-554-0DTXSID30222152RefChem:409322DTXCID30144643230-554-01-imidazol-1-ylsulfonylimidazoleN,N'-Sulfonyldiimidazole(SDI)1H-Imidazole, 1,1'-sulfonylbis-MFCD00015893
Show more names
SDISULFONYLDIIMIDAZOLE1,1'-Sulfonylbis(1H-imidazole)N,N'- thiimide1,1'-Sulfonyldiimida1,1'-SufonyldiimidazoleN,N'-SULFONYLDIIMIDAZOLE-Sulfonylbis(1H-imidazole)
1-(1H-imidazole-1-sulfonyl)-1H-imidazoleN,N'-Sulfuryldiimidazole1,1 inverted exclamation marka-SulfonyldiimidazoleAKOS009157421CS-W010544SY0172991-(1H-Imidazol-1-ylsulfonyl)-1H-imidazole #N,N'-Sulfonyldiimidazole (SDI)
Database identifiers
- CAS
7189-69-7- PubChem CID
- 81609
- DTXSID
DTXSID30222152- EC Number
- 230-554-0
- Nikkaji
- J227.431K
Properties
Computed structural propertiesFilling in
- XLogP
- -0.2
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Melting point
- 135 · 135-137 °C(lit.)
- Boiling point
- 471 · 471.0±28.0 °C(Predicted)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Methanol
- pka
- 0.11 · 0.11±0.10(Predicted)
- form
- Crystalline Powder
- color
- Light cream
- InChI
- InChI=1S/C6H6N4O2S/c11-13(12,9-3-1-7-5-9)10-4-2-8-6-10/h1-6H
- InChIKey
- ZLKNPIVTWNMMMH-UHFFFAOYSA-N
- SMILES
- S(N1C=NC=C1)(N1C=NC=C1)(=O)=O
- CAS DataBase Reference
- 7189 · 7189-69-7(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29350090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37/39
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses1,1′-Sulfonyldiimidazole may be used in the preparation of stable 1:1 complexes of benziodoxole. It may be used in the synthesis of 2,3′-anhydro-2′-deoxyribonucleosides.
General DescriptionThe mol-ecule of 1,1′-sulfonyldiimidazole, is reported to possess a pseudo-twofold rotation axis of symmetry passing through the S atom. It undergoes one pot Suzuki Coupling reaction to afford 1-phenylnaphthalene.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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