Dimethyl 5-(5-thioxo-2,5-dihydro-1H-tetrazol-1-yl)isophthalate
[CAS# 72076-51-8]

Identification

• Name: Dimethyl 5-(5-thioxo-2,5-dihydro-1H-tetrazol-1-yl)isophthalate
• Synonyms: 1-(3,5-Bis(methoxycarbonyl)phenyl)-5-mercapto-1H-tetrazole; Dimethyl 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)isophthalate
• Molecular Formula: C₁₁H₁₀N₄O₄S
• Molecular Weight: 294.29
• CAS Registry Number: 72076-51-8
• SMILES: S=C2/N=N\NN2c1cc(C(=O)OC)cc(C(=O)OC)c1
• InChI: 1S/C11H10N4O4S/c1-18-9(16)6-3-7(10(17)19-2)5-8(4-6)15-11(20)12-13-14-15/h3-5H,1-2H3,(H,12,14,20)
• InChIKey: HNTWSFNGBSQWMC-UHFFFAOYSA-N

Properties

• Density: 1.532g/cm³ (Cal.)
• Boiling point: 413.965°C at 760 mmHg (Cal.)
• Flash point: 204.159°C (Cal.)