Name: 2,3,4,5-tetrahydro-1-benzothiepin-5-one
SKU: 21609-70-1

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Basic Information

Molecular Structure:
CAS No.:	21609-70-1
Name:	2,3,4,5-tetrahydro-1-benzothiepin-5-one
Article Data:	12

Formula:	C₁₀H₁₀OS
Molecular Weight:	178.2508
Synonyms:	3,4-Dihydro-2H-1-benzothiepin-5-one;3,4-Dihydro-1-benzothiepin-5(2H)-one;
Density:	1.188 g/cm³
Melting Point:	78-79 °C(Solv: methanol (67-56-1))
Boiling Point:	308.9 °C at 760 mmHg
Flash Point:	162.1 °C
PSA:	42.37000
LogP:	2.75520

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Specification

The 2-Thiabicyclo[5.4.0]undeca-7,9,11-trien-6-one is an organic compound with the formula C₁₀H₁₀OS. The IUPAC name of this chemical is 3,4-Dihydro-2H-1-benzothiepin-5-one. With the CAS registry number 21609-70-1, it is also named as 3,4-Dihydro-1-benzothiepin-5(2H)-one. Besides, its molecular weight is 178.2508.

The physical properties of 2-Thiabicyclo[5.4.0]undeca-7,9,11-trien-6-one are: (1)ACD/LogP: 2.73; (2)#H bond acceptors: 1; (3)Polar Surface Area: 42.37 Å²; (4)Index of Refraction: 1.6; (5)Molar Refractivity: 51.33 cm³; (6)Molar Volume: 149.9 cm³; (7)Polarizability: 20.34×10^-24 cm³; (8)Surface Tension: 45.8 dyne/cm; (9)Density: 1.188 g/cm³; (10)Flash Point: 162.1 °C; (11)Enthalpy of Vaporization: 54.96 kJ/mol; (12)Boiling Point: 308.9 °C at 760 mmHg; (13)Vapour Pressure: 0.000662 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4-Phenylsulfanyl-butyric acid. This reaction will need reagent polyphosphoric acid. The yield is about 30%.

2-Thiabicyclo[5.4.0]undeca-7,9,11-trien-6-one can be obtained by 4-Phenylsulfanyl-butyric acid

Uses of 2-Thiabicyclo[5.4.0]undeca-7,9,11-trien-6-one: it can be used to produce 2,3-Dihydro-5-(1-pyrrolidinyl)benzo[b]thiepin at temperature of - 10 °C. It will need reagent TiCl₄ and solvents benzene and hexane with reaction time of 48 hours. The yield is about 81%.

2-Thiabicyclo[5.4.0]undeca-7,9,11-trien-6-one can be used to produce 2,3-Dihydro-5-(1-pyrrolidinyl)benzo[b]thiepin

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c2c(SCCC1)cccc2
(2)InChI: InChI=1/C10H10OS/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
(3)InChIKey: WKSQUBWTMSEHDF-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C10H10OS/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
(5)Std. InChIKey: WKSQUBWTMSEHDF-UHFFFAOYSA-N