3-Phenothiazone

The 3-Phenothiazone, with the CAS registry number 581-30-6, is also known as Phenothiazone and Phenothiazin-3-one. This chemical's molecular formula is C₁₂H₇NOS and molecular weight is 213.25508. What's more, its systematic name is called 3H-Phenothiazine-3-one.

Physical properties about this chemical are: (1)ACD/LogP: 1.76; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.72; (6)ACD/BCF (pH 7.4): 12.72; (7)ACD/KOC (pH 5.5): 214.87; (8)ACD/KOC (pH 7.4): 214.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.73Ų; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 61.91 cm³; (15)Molar Volume: 156.7 cm³; (16)Surface Tension: 55.7 dyne/cm; (17)Density: 1.36 g/cm³; (18)Flash Point: 165 °C; (19)Enthalpy of Vaporization: 59.38 kJ/mol; (20)Boiling Point: 349.3 °C at 760 mmHg; (21)Vapour Pressure: 4.75E-05 mmHg at 25 °C.

Preparation of 3-Phenothiazone: this chemical can be prepared by 10H-Phenothiazine.

This reaction needs reagent Bis(trifluoroacetoxy)pentafluoroiodobenzene and solvents Acetonitrile, H₂O. The reaction time is 1 hour. The yield is 80%.

Uses of 3-Phenothiazone: it is used to produce other chemicals. For example, it is used to produce 4-Iodo-phenothiazin-3-one.

The reaction occurs with reagent 1,3-Diiodo-5,5-dimethylhydantoin and other condition of heating for 48 hours. The yield is 87%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2/C=C\C1=N\c3c(S/C1=C\2)cccc3
(2) InChI: InChI=1/C12H7NOS/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10/h1-7H
(3) InChIKey: YKGCCFHSXQHWIG-UHFFFAOYAB