Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-Thiabicyclo[5.4.0]undeca-7,9,11-trien-6-one |
EINECS | N/A |
CAS No. | 21609-70-1 | Density | 1.188 g/cm3 |
PSA | 42.37000 | LogP | 2.75520 |
Solubility | N/A | Melting Point |
78-79 °C(Solv: methanol (67-56-1)) |
Formula | C10H10OS | Boiling Point | 308.9 °C at 760 mmHg |
Molecular Weight | 178.2508 | Flash Point | 162.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3,4-Dihydro-2H-1-benzothiepin-5-one;3,4-Dihydro-1-benzothiepin-5(2H)-one; |
Article Data | 12 |
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%.
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%.
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