1-Tert-Butyl-3-(2-Chloro-Acetyl)-Urea
[CAS# 4791-27-9]

Identification

• Name: 1-Tert-Butyl-3-(2-Chloro-Acetyl)-Urea
• Synonyms: 5-[(4-Hydroxy-3-Nitro-Phenyl)Methylene]-2-[4-[3-(Trifluoromethyl)Phenyl]Piperazin-1-Yl]Thiazol-4-One; 5-[(4-Hydroxy-3-Nitrophenyl)Methylene]-2-[4-[3-(Trifluoromethyl)Phenyl]-1-Piperazinyl]-4-Thiazolone; 5-(4-Hydroxy-3-Nitro-Benzylidene)-2-[4-[3-(Trifluoromethyl)Phenyl]Piperazin-1-Yl]Thiazol-4-One
• Molecular Formula: C₂₁H₁₇F₃N₄O₄S
• Molecular Weight: 478.44
• CAS Registry Number: 4791-27-9
• SMILES: C1=C(C=CC=C1C(F)(F)F)N2CCN(CC2)C4=NC(=O)\C(=C/C3=CC=C(C(=C3)[N+](=O)[O-])O)S4
• InChI: 1S/C21H17F3N4O4S/c22-21(23,24)14-2-1-3-15(12-14)26-6-8-27(9-7-26)20-25-19(30)18(33-20)11-13-4-5-17(29)16(10-13)28(31)32/h1-5,10-12,29H,6-9H2/b18-11+
• InChIKey: CZKWHEOWWKPMGC-WOJGMQOQSA-N

Properties

• Density: 1.538g/cm³ (Cal.)
• Boiling point: 599.562°C at 760 mmHg (Cal.)
• Flash point: 316.404°C (Cal.)