Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)n2ccnc2)cc1- InChIKey
YJYMYJRAQYREBT-UHFFFAOYSA-N- Molecular formula
- C10H10N2O2S
- Average molar mass
- 222.27 g/mol
- Monoisotopic mass
- 222.04629856
Names & identifiers
- Preferred name
- 1-(p-Toluenesulfonyl)imidazole
- IUPAC
- 1-(4-methylphenyl)sulfonylimidazole
- English name
- 1-[(4-Methylphenyl)sulfonyl]-1H-imidazole
- Molecular formula
- C10H10N2O2S
- Molecular weight
- 222.26
Names & synonyms
1-(p-Toluenesulfonyl)imidazole2232-08-81-Tosylimidazole1H-Imidazole, 1-[(4-methylphenyl)sulfonyl]-1-(p-Tolylsulfonyl)imidazole1-(p-Toluenesulphonyl)imidazoleEINECS 218-771-9p-Toluenesulfonyl-1-imidazoleN-(p-Toluenesulfonyl)imidazoleN-(4-Toluenesulfonyl)imidazoleDTXSID6022181Imidazole, 1-(p-tolylsulfonyl)-
Show more names
TosITosylimidazole1-(p-Toluenesulfonyl1-(4-Tolylsulfonyl)imidazole1-(TOLUENE-4-SULFONYL)IMIDAZOLE1-(P-TOLUENESULFONYL)-1H-IMIDAZOLE
NSC 1093481H-Imidazole, 1-((4-methylphenyl)sulfonyl)-RefChem:74762DTXCID202181218-771-9YJYMYJRAQYREBT-UHFFFAOYSA-N1-tosyl-1H-imidazole1-[(4-Methylphenyl)sulfonyl]-1H-imidazole
Database identifiers
- CAS
2232-08-8- PubChem CID
- 75219
- DTXSID
DTXSID6022181- EC Number
- 218-771-9
- Nikkaji
- J213.123D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 60.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Melting point
- 76 · 76-78 °C(lit.)
- Boiling point
- 409.1 · 409.1±38.0 °C(Predicted)
- Density
- 1.3038 · 1.3038 (rough estimate)
- refractive index
- 1.565 · 1.5650 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 25 mg/mL, · chloroform: soluble25mg/mL, clear, colorless to faintly yellow
- form
- Crystals or Crystalline Powder
- pka
- 1.22 · 1.22±0.10(Predicted)
- color
- White to slightly yellow
- Sensitive
- Moisture Sensitive
- BRN
- 612451 · 612451
- InChI
- InChI=1S/C10H10N2O2S/c1-9-2-4-10(5-3-9)15(13,14)12-7-6-11-8-12/h2-8H,1H3
- InChIKey
- YJYMYJRAQYREBT-UHFFFAOYSA-N
- SMILES
- C1N(S(C2=CC=C(C)C=C2)(=O)=O)C=CN=1
- CAS DataBase Reference
- 2232 · 2232-08-8(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338-P280a-P304+P340-P405-P501a
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- F
- 10 · 10-21
- HS Code
- 29332900 · 29332900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 3 Eye · Aquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10-21
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29332900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Aquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338-P280a-P304+P340-P405-P501a
Chemistry & industry
Applications
UsesAlcohols to azides in one step.1
Uses1-(p-Toluenesulfonyl)imidazole was used in the synthesis of cationic water soluble cyclodextrin, mono-6A-(1-butyl-3-imidazolium)-6A-deoxy-β-cyclodextrin chloride (BIMCD), useful in chiral separation of amino acids and anionic pharmaceuticals by capillary electrophoresis.
General Description1-(p-Toluenesulfonyl)imidazole converts alcohols to azides in one step.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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