1-(2,4,6-trimethylbenzenesulfonyl)-1H-imidazole

• ChemBase ID: 137226
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)n1ccnc1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)n1cncc1
• InChI: InChI=1S/C12H14N2O2S/c1-9-6-10(2)12(11(3)7-9)17(15,16)14-5-4-13-8-14/h4-8H,1-3H3
• InChIKey: XFHVQSPNDDOABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trimethylbenzenesulfonyl)-1H-imidazole
• IUPAC Traditional name: 1-(2,4,6-trimethylbenzenesulfonyl)imidazole
• Synonyms: 1-(2,4,6-Trimethylbenzenesulfonyl)imidazole; 1-(2-Mesitylenesulfonyl)imidazole; 1-(Mesitylsulfonyl)-1H-imidazole; 1-(2,4,6-Trimethylphenylsulfonyl)imidazole; 1-(Mesitylenesulfonyl)imidazole; 咪唑磺酸基均三甲苯; 间三甲基苯磺酰咪唑; N-(均三甲苯磺酰基)咪唑

Database IDs

• CAS Number: 50257-39-1
• EC Number: 256-507-4
• MDL Number: MFCD00005284
• Beilstein Number: 960247
• PubChem SID: 162231491
• PubChem CID: 99556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3110497
• LogD (pH = 7.4): 2.3242414
• Log P: 2.324414
• Molar Refractivity: 67.1567 cm^3
• Polarizability: 26.164438 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C12H14N2O2S

DETAILS

Sigma Aldrich - 244228

Application
Condensing reagent in oligonucleotide synthesis.