1,2-dimethyl-1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 10358
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: n1(c(nc(c1)S(=O)(=O)Cl)C)C
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClN2O2S/c1-4-7-5(3-8(4)2)11(6,9)10/h3H,1-2H3
• InChIKey: JPAFTHVNSBWVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 1,2-dimethylimidazole-4-sulfonyl chloride
• Synonyms: 1,2-dimethyl-1H-imidazole-4-sulfonyl chloride; 1,2-Dimethyl-1H-imidazole-4-sulphonyl chloride 95%; 1,2-Dimethylimidazole-4-sulfonyl chloride

Database IDs

• CAS Number: 137049-02-6
• MDL Number: MFCD01313780
• PubChem SID: 160973665
• PubChem CID: 2736256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74225926
• LogD (pH = 7.4): 0.7422769
• Log P: 0.74227715
• Molar Refractivity: 42.8579 cm^3
• Polarizability: 16.886143 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C; 91-94°C; 91-94°C°C
• Hydrophobicity(logP): -1.716

Safety Information

• Storage Warning: Corrosive/Store under Argon; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%