2-Phenyl-1,2-Benzothiazol-3-One
[CAS# 2527-03-9]

Identification

• Name: 2-Phenyl-1,2-Benzothiazol-3-One
• Synonyms: Rp 62373; 2-Phenyl-1,2-Benzisothiazol-3-(2H)-One; 2-Phenyl-1,2-Benzoisothiazol-3(2H)-One
• Molecular Formula: C₁₃H₉NOS
• Molecular Weight: 227.28
• CAS Registry Number: 2527-03-9
• SMILES: C1=CC=CC2=C1C(=O)N(S2)C3=CC=CC=C3
• InChI: 1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
• InChIKey: KDMQSUUXKLZVNU-UHFFFAOYSA-N

Properties

• Density: 1.339g/cm³ (Cal.)
• Boiling point: 388.857°C at 760 mmHg (Cal.)
• Flash point: 188.974°C (Cal.)

References

• (1): Yumiao Han, Qun Luo, Xiang Hao, Xianchan Li, Fuyi Wang, Wenbing Hu, Kui Wu, Shuang Lü and Peter J. Sadler. Reactions of an organoruthenium anticancer complex with 2-mercaptobenzanilide—a model for the active-site cysteine of protein tyrosine phosphatase 1B, Dalton Trans., 2011, 40, 11519.