2-[3-(1,3-Benzodioxol-5-Yl)-6-(4-Chlorophenyl)-7H-[1,2,4]Triazolo[3,4-b][1,3,4]Thiadiazin-7-Yl]Acetic Acid
[CAS# 126598-25-2]

Identification

• Name: 2-[3-(1,3-Benzodioxol-5-Yl)-6-(4-Chlorophenyl)-7H-[1,2,4]Triazolo[3,4-b][1,3,4]Thiadiazin-7-Yl]Acetic Acid
• Synonyms: 2-[3-(1,3-Benzodioxol-5-Yl)-6-(4-Chlorophenyl)-7H-[1,2,4]Triazolo[3,4-B][1,3,4]Thiadiazin-7-Yl]Ethanoic Acid; 7H-1,2,4-Triazolo(3,4-B)(1,3,4)Thiadiazine-7-Acetic Acid, 3-(1,3-Benzodioxol-5-Yl)-6-(4-Chlorophenyl)-
• Molecular Formula: C₁₉H₁₃ClN₄O₄S
• Molecular Weight: 428.85
• CAS Registry Number: 126598-25-2
• SMILES: C1=CC(=CC=C1C5=N[N]2C(=NN=C2C4=CC=C3OCOC3=C4)SC5CC(=O)O)Cl
• InChI: 1S/C19H13ClN4O4S/c20-12-4-1-10(2-5-12)17-15(8-16(25)26)29-19-22-21-18(24(19)23-17)11-3-6-13-14(7-11)28-9-27-13/h1-7,15H,8-9H2,(H,25,26)
• InChIKey: NHIXWUWATNTKLN-UHFFFAOYSA-N

Properties

• Density: 1.702g/cm³ (Cal.)
• Boiling point: 693.898°C at 760 mmHg (Cal.)
• Flash point: 373.456°C (Cal.)