6-Phenyl-1,3,4,6-Tetrahydro-2H-5,1-Benzothiazocin-2-One-1-Carboxylic Acid
[CAS# 85099-00-9]

Identification

• Name: 6-Phenyl-1,3,4,6-Tetrahydro-2H-5,1-Benzothiazocin-2-One-1-Carboxylic Acid
• Synonyms: 2-Keto-6-Phenyl-4,6-Dihydro-3H-5,1-Benzothiazocine-1-Carboxylic Acid; 2H-5,1-Benzothiazocine-1(6H)-Carboxylic Acid, 3,4-Dihydro-2-Oxo-6-Phenyl-; 6-Phenyl-1,3,4,6-Tetrahydro-2H-5,1-Benzothiazocin-2-One-1-Carboxylic Acid
• Molecular Formula: C₁₇H₁₅NO₃S
• Molecular Weight: 313.37
• CAS Registry Number: 85099-00-9
• SMILES: C2=C1N(C(=O)CCSC(C1=CC=C2)C3=CC=CC=C3)C(=O)O
• InChI: 1S/C17H15NO3S/c19-15-10-11-22-16(12-6-2-1-3-7-12)13-8-4-5-9-14(13)18(15)17(20)21/h1-9,16H,10-11H2,(H,20,21)
• InChIKey: ATWDUDUJCAOQAR-UHFFFAOYSA-N

Properties

• Density: 1.332g/cm³ (Cal.)
• Boiling point: 500.282°C at 760 mmHg (Cal.)
• Flash point: 256.362°C (Cal.)