1-(4-methylbenzenesulfonyl)-1H-imidazole

• ChemBase ID: 69395
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1nccn1S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cncc1
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-1H-imidazole
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)imidazole
• Synonyms: 1-Tosylimidazole; 1-(p-Toluenesulfonyl)imidazole; 1-(P-Toluenesulfonyl) Imidazole; 1-Tosyl-1H-iMidazole; 1-((4-methylphenyl)sulfonyl)-1h-imidazole; 1-(p-Toluenesulfonyl)imidazole; 1-Tosyl-1H-imidazole; 1-[(4-Methylphenyl)sulphonyl]-1H-imidazole; 1-(Toluene-4-sulphonyl)-1H-imidazole; 1-对甲基苯磺酰咪唑; 1-(对甲苯磺酰)咪唑; 1-(对甲磺酰基)咪唑

Database IDs

• CAS Number: 121482; 2232-08-8
• EC Number: 218-771-9
• MDL Number: MFCD00005285
• Beilstein Number: 612451
• PubChem SID: 162035121; 24854659
• PubChem CID: 75219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2842029
• LogD (pH = 7.4): 1.2973984
• Log P: 1.2975712
• Molar Refractivity: 57.0743 cm^3
• Polarizability: 22.639605 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(lit.); 76-78°C; 76-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C10H10N2O2S

DETAILS

Sigma Aldrich - 244244

Application
Alcohols to azides in one step.1
Coupling reagent in oligonucleotide synthesis.
Packaging
5 g in glass bottle