4-Methoxybenzenecarbothioic Acid S-Methyl Ester
[CAS# 5925-72-4]

Identification

• Name: 4-Methoxybenzenecarbothioic Acid S-Methyl Ester
• Synonyms: 1-[4-(2-Chloro-4-Nitro-Benzoyl)-3-Methyl-Piperazin-1-Yl]-2-[[4-(4-Methoxyphenyl)-5-(4-Methylphenyl)-1,2,4-Triazol-3-Yl]Sulfanyl]Ethanone; 1-[4-[(2-Chloro-4-Nitrophenyl)-Oxomethyl]-3-Methyl-1-Piperazinyl]-2-[[4-(4-Methoxyphenyl)-5-(4-Methylphenyl)-1,2,4-Triazol-3-Yl]Thio]Ethanone; 1-[4-(2-Chloro-4-Nitro-Benzoyl)-3-Methyl-Piperazin-1-Yl]-2-[[4-(4-Methoxyphenyl)-5-(4-Methylphenyl)-1,2,4-Triazol-3-Yl]Thio]Ethanone
• Molecular Formula: C₃₀H₂₉ClN₆O₅S
• Molecular Weight: 621.11
• CAS Registry Number: 5925-72-4
• SMILES: C1=C([N+]([O-])=O)C=CC(=C1Cl)C(N5C(CN(C(CSC2=NN=C([N]2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C)=O)CC5)C)=O
• InChI: 1S/C30H29ClN6O5S/c1-19-4-6-21(7-5-19)28-32-33-30(36(28)22-8-11-24(42-3)12-9-22)43-18-27(38)34-14-15-35(20(2)17-34)29(39)25-13-10-23(37(40)41)16-26(25)31/h4-13,16,20H,14-15,17-18H2,1-3H3
• InChIKey: DPBQRLWMSVOJML-UHFFFAOYSA-N

Properties

• Density: 1.407g/cm³ (Cal.)
• Boiling point: 846.611°C at 760 mmHg (Cal.)
• Flash point: 465.814°C (Cal.)