6-CHLOROTHIOCHROMAN-4-ONE

The 4H-1-Benzothiopyran-4-one,6-chloro-2,3-dihydro-, with the CAS registry number of 13735-12-1, is also known as 6-Chloro-3,4-dihydro-2H-1-benzothiin-4-one. It belongs to the product categories of Others Heterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Others; S-Containing. Its molecular formula is C₉H₇ClOS and molecular weight is 198.67. What's more, its IUPAC name is 6-Chloro-2,3-dihydrothiochromen-4-one. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the 4H-1-Benzothiopyran-4-one,6-chloro-2,3-dihydro- are: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 42.37 Å²; (7)Index of Refraction: 1.634; (8)Molar Refractivity: 51.61 cm³; (9)Molar Volume: 144.1 cm³; (10)Surface Tension: 52 dyne/cm; (11)Density: 1.377 g/cm³; (12)Flash Point: 161.1 °C; (13)Enthalpy of Vaporization: 58.65 kJ/mol; (14)Boiling Point: 342.7 °C at 760 mmHg; (15)Vapour Pressure: 7.39E-05 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 3-Benzo[1,3]dioxol-5-ylmethylene-6-chloro-thiochroman-4-one. This reaction needs reagent HCl. Meanwhile, it needs solvent Ethanol. The reaction time is 5 min. The yield is about 31.8 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it may cause sensitisation by skin contact. In addition, during using it, wear suitable protective clothing, gloves.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ccc1SCCC(=O)c1c2
(2) InChI: InChI=1/C9H7ClOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
(3) InChIKey: OKHUUKHZUNKSQA-UHFFFAOYAL