4-[[4-[[6-[3-(tert-Butyl)Phenoxy]-4-Chloro-1,3,5-Triazin-2-Yl]Amino]-2-Sulphophenyl]Azo]-4,5-Dihydro-5-Oxo-1-(4-Sulphophenyl)-1H-Pyrazole-3-Carboxylic Acid
[CAS# 94042-71-4]

Identification

• Name: 4-[[4-[[6-[3-(tert-Butyl)Phenoxy]-4-Chloro-1,3,5-Triazin-2-Yl]Amino]-2-Sulphophenyl]Azo]-4,5-Dihydro-5-Oxo-1-(4-Sulphophenyl)-1H-Pyrazole-3-Carboxylic Acid
• Synonyms: 4-[4-[[4-(3-Tert-Butylphenoxy)-6-Chloro-1,3,5-Triazin-2-Yl]Amino]-2-Sulfo-Phenyl]Azo-5-Oxo-1-(4-Sulfophenyl)-4H-Pyrazole-3-Carboxylic Acid; 4-[4-[[4-(3-Tert-Butylphenoxy)-6-Chloro-1,3,5-Triazin-2-Yl]Amino]-2-Sulfophenyl]Azo-5-Oxo-1-(4-Sulfophenyl)-4H-Pyraz
• Molecular Formula: C₂₉H₂₅ClN₈O₁₀S₂
• Molecular Weight: 745.14
• CAS Registry Number: 94042-71-4
• EINECS: 301-736-8
• SMILES: C5=C(N4N=C(C(N=NC3=C([S](=O)(=O)O)C=C(NC1=NC(=NC(=N1)Cl)OC2=CC(=CC=C2)C(C)(C)C)C=C3)C4=O)C(=O)O)C=CC(=C5)[S](=O)(=O)O
• InChI: 1S/C29H25ClN8O10S2/c1-29(2,3)15-5-4-6-18(13-15)48-28-33-26(30)32-27(34-28)31-16-7-12-20(21(14-16)50(45,46)47)35-36-22-23(25(40)41)37-38(24(22)39)17-8-10-19(11-9-17)49(42,43)44/h4-14,22H,1-3H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,31,32,33,34)
• InChIKey: BHGNFXPZZLKIDV-UHFFFAOYSA-N

Properties

• Density: 1.676g/cm³ (Cal.)