4-(4-Isothiocyanatophenoxy)-3-Pyrrol-1-Yl-5-Sulfamoylbenzoic Acid
[CAS# 120749-13-5]

Identification

• Name: 4-(4-Isothiocyanatophenoxy)-3-Pyrrol-1-Yl-5-Sulfamoylbenzoic Acid
• Synonyms: 4-(4-Isothiocyanatophenoxy)-3-Pyrrol-1-Yl-5-Sulfamoyl-Benzoic Acid; 4-(4-Isothiocyanatophenoxy)-3-(1-Pyrrolyl)-5-Sulfamoylbenzoic Acid; 4-(4-Isothiocyanatephenoxy)-3-Pyrrolidin-1-Yl-5-Sulfamoylbenzoic Acid
• Molecular Formula: C₁₈H₁₃N₃O₅S₂
• Molecular Weight: 415.44
• CAS Registry Number: 120749-13-5
• SMILES: S=C=NC3=CC=C(OC1=C(C=C(C(=O)O)C=C1[S](=O)(=O)N)[N]2C=CC=C2)C=C3
• InChI: 1S/C18H13N3O5S2/c19-28(24,25)16-10-12(18(22)23)9-15(21-7-1-2-8-21)17(16)26-14-5-3-13(4-6-14)20-11-27/h1-10H,(H,22,23)(H2,19,24,25)
• InChIKey: LHAQGDNTMHFRAI-UHFFFAOYSA-N

Properties

• Density: 1.489g/cm³ (Cal.)
• Boiling point: 661.721°C at 760 mmHg (Cal.)
• Flash point: 353.996°C (Cal.)