7-Nitro-5-(Trifluoromethyl)-1,3-Benzothiazole-2-Carboxamide 3-Oxide
[CAS# 40533-25-3]

Identification

• Name: 7-Nitro-5-(Trifluoromethyl)-1,3-Benzothiazole-2-Carboxamide 3-Oxide
• Synonyms: [40533-25-3]; 7-Nitro-3-oxy-5-trifluoromethyl-benzothiazole-2-carboxylic acid amide; 7-Nitro-5- -2-Benzothiazolecarboxamide3-oxide
• Molecular Formula: C₉H₄F₃N₃O₄S
• Molecular Weight: 307.21
• CAS Registry Number: 40533-25-3
• SMILES: C1=C(C=C(C2=C1[N+](=C(S2)C(=O)N)[O-])[N+](=O)[O-])C(F)(F)F
• InChI: 1S/C9H4F3N3O4S/c10-9(11,12)3-1-4-6(5(2-3)15(18)19)20-8(7(13)16)14(4)17/h1-2H,(H2,13,16)
• InChIKey: FHFLXKUKCSDMLD-UHFFFAOYSA-N

Properties

• Density: 2.0±0.1g/cm³ (Cal.)
• Boiling point: 471.4±55.0°C at 760 mmHg (Cal.)
• Flash point: 238.9±31.5°C (Cal.)
• solubility: Soluble to 25 mM in DMSO and to 10 mM in ethanol

References

• (1): McInnes et al.. Inhibitors of Polo-like kinase reveal roles in spindle pole maintenance, Nature Chemical Biology, 2006