1-methyl-1H-imidazole-2-sulfonyl chloride

• ChemBase ID: 143439
• Molecular Formular: C4H5ClN2O2S
• Molecular Mass: 180.6127
• Monoisotopic Mass: 179.97602609
• SMILES: Cn1ccnc1S(=O)(=O)Cl
• Canonical SMILES: Cn1ccnc1S(=O)(=O)Cl
• InChI: InChI=1S/C4H5ClN2O2S/c1-7-3-2-6-4(7)10(5,8)9/h2-3H,1H3
• InChIKey: VIGPKJYEYGGCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-2-sulfonyl chloride
• IUPAC Traditional name: 1-methylimidazole-2-sulfonyl chloride
• Synonyms: 1-Methyl-1H-imidazole-2-sulfonyl chloride; 2-Chlorosulfonyl-1-methylimidazole; 1-Methylimidazole-2-sulfonyl chloride; 1-methyl-1H-imidazole-2-sulfonyl chloride; 1-甲基-1H-咪唑-2-磺酰氯; 2-氯磺酰基-1-甲基咪唑; 1-甲基咪唑-2-磺酰氯

Database IDs

• CAS Number: 55694-81-0
• MDL Number: MFCD16621450
• PubChem SID: 162237658
• PubChem CID: 11658383

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7090046
• LogD (pH = 7.4): 0.7090049
• Log P: 0.7090049
• Molar Refractivity: 37.577 cm^3
• Polarizability: 15.155449 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-71 °C
• Hydrophobicity(logP): -1.985

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H5ClN2O2S

DETAILS

Sigma Aldrich - 718211

Packaging
1 g in glass bottle