1-methyl-1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 69711
• Molecular Formular: C4H5ClN2O2S
• Molecular Mass: 180.6127
• Monoisotopic Mass: 179.97602609
• SMILES: c1nc(cn1C)S(=O)(=O)Cl
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H5ClN2O2S/c1-7-2-4(6-3-7)10(5,8)9/h2-3H,1H3
• InChIKey: KXUGUWTUFUWYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-methylimidazole-4-sulfonyl chloride
• Synonyms: 1-Methylimidazole-4-sulfonyl chloride; 1-Methyl-1H-imidazole-4-sulfonyl chloride; 1-Methyl-1H-imidazole-4-sulphonyl chloride

Database IDs

• CAS Number: 137049-00-4
• MDL Number: MFCD00068060
• PubChem SID: 162035436
• PubChem CID: 2736887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6192082
• LogD (pH = 7.4): 0.6192124
• Log P: 0.6192124
• Molar Refractivity: 38.4172 cm^3
• Polarizability: 15.150293 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C; 89-91°C
• Partition Coefficient: 0.59
• Hydrophobicity(logP): -1.985

Safety Information

• Storage Warning: Corrosive/Store under Argon/Keep Cold; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%