2H-1,4-Benzothiazin-3(4H)-one (5325-20-2)

This chemical is called 1,4-Benzothiazin-3(4H)-one, and its systematic name is  4H-1,4-Benzothiazin-3-one. With the molecular formula of C₈H₇NOS, its molecular weight is 165.21. The CAS registry number of this chemical is 5325-20-2, and its product categories are Building Blocks; Heterocyclic Building Blocks; Thiazines. In additon, this chemical is almost white to light beige-grey crystalline powder, and it should be stored in the sealed, cool and dry place.

Other characteristics of the 1,4-Benzothiazin-3(4H)-one can be summarised as followings: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.03; (4)ACD/LogD (pH 7.4): 1.03; (5)ACD/BCF (pH 5.5): 3.59; (6)ACD/BCF (pH 7.4): 3.59; (7)ACD/KOC (pH 5.5): 86.81; (8)ACD/KOC (pH 7.4): 86.82; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.61 Å²; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 45.45 cm³; (15)Molar Volume: 128.2 cm³; (16)Polarizability: 18.02×10^-24cm³; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.287 g/cm³; (19)Flash Point: 169.5 °C; (20)Enthalpy of Vaporization: 60.19 kJ/mol; (21)Boiling Point: 356.6 °C at 760 mmHg; (22)Vapour Pressure: 2.88E-05 mmHg at 25°C.

Production method of this chemical: The 1,4-Benzothiazin-3(4H)-one could be obtained the reactant of (2-nitro-phenylsulfanyl)-acetic acid, the reagents of tin and hydrochloric acid.

Uses of this chemical: The 3,4-dihydro-2H-benzo[1,4]thiazine could be obtained the reactant of 1,4-Benzothiazin-3(4H)-one, the reagent of LiAlH₄, and the solvent of tetrahydrofuran. The yield is  86 %. In addition, this reaction should be taken for 2 hours at ambient temperature.

 

When you are using this chemical, please be cautious about it as the following: This chemical is irritant, you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
1.SMILES: O=C1Nc2c(SC1)cccc2
2.InChI: InChI=1/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
3.InChIKey: GTFMIJNXNMDHAB-UHFFFAOYAA
4.Std. InChI: InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
5.Std. InChIKey: GTFMIJNXNMDHAB-UHFFFAOYSA-N