1-methanesulfonyl-1H-imidazole

• ChemBase ID: 9754
• Molecular Formular: C4H6N2O2S
• Molecular Mass: 146.16764
• Monoisotopic Mass: 146.01499844
• SMILES: S(=O)(=O)(n1cncc1)C
• Canonical SMILES: CS(=O)(=O)n1cncc1
• InChI: InChI=1S/C4H6N2O2S/c1-9(7,8)6-3-2-5-4-6/h2-4H,1H3
• InChIKey: ZBHRCOWHFHJZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1H-imidazole
• IUPAC Traditional name: 1-methanesulfonylimidazole
• Synonyms: N-Methanesulfonylimidazole; 1-Mesylimidazole; 1-(Methanesulfonyl)imidazole; 1-(Methylsulfonyl)imidazole; N-甲磺酰咪唑

Database IDs

• CAS Number: 40736-26-3
• EC Number: 255-058-1
• MDL Number: MFCD00014496
• Beilstein Number: 4177637
• PubChem SID: 160973061
• PubChem CID: 521009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3450493
• LogD (pH = 7.4): -1.3305664
• Log P: -1.3303763
• Molar Refractivity: 31.8841 cm^3
• Polarizability: 13.247035 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C; 86-91°C

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%

REFERENCES

• Mild mesylating agent: Tetrahedron Lett., 1353 (1973).