Dibenzo[b,e]thiepin-11(6H)-one

The CAS register number of Dibenzo[b,e]thiepin-11(6H)-one is 1531-77-7. It also can be called as 6,11-Dihydrodibenzo[b,e]thiepin-11-one and the IUPAC name about this chemical is 6H-benzo[c][1]benzothiepin-11-one. The molecular formula about this chemical is C₁₄H₁₀OS and the molecular weight is 226.29. It belongs to the following product categories which include C13 to C14; Carbonyl Compounds; Ketones and so on.

Physical properties about Dibenzo[b,e]thiepin-11(6H)-one are: (1)ACD/LogP: 3.87; (2)ACD/LogD (pH 5.5): 3.87; (3)ACD/LogD (pH 7.4): 3.87; (4)ACD/BCF (pH 5.5): 514.52; (5)ACD/BCF (pH 7.4): 514.52; (6)ACD/KOC (pH 5.5): 3036.86; (7)ACD/KOC (pH 7.4): 3036.86; (8)#H bond acceptors: 1; (9)Polar Surface Area: 42.37Ų; (10)Index of Refraction: 1.664; (11)Molar Refractivity: 66.69 cm³; (12)Molar Volume: 179.7 cm³; (13)Polarizability: 26.44x10^-24cm³; (14)Surface Tension: 51.6 dyne/cm; (15)Flash Point: 232.6 °C; (16)Enthalpy of Vaporization: 65.7 kJ/mol; (17)Boiling Point: 405.4 °C at 760 mmHg; (18)Vapour Pressure: 8.78E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-(phenylsulfanyl-methyl)-benzoic acid. This reaction will need reagent polyphosphoric acid. The reaction temperature is 115 °C. The yield is about 67%.

 

Uses of p-Chloropropiophenone: it can be used to produce N-methyldibenzo[b,e]thiepin-11(6H)-imine with methylamine at ambient temperature. This reaction will need reagent hexamethylphosphoramide, TiCl₄ and solvent benzene with reaction time of 6 day(s). The yield is about 83%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c3c(SCc2c1cccc2)cccc3
(2)InChI: InChI=1/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
(3)InChIKey: JGJDEWXZEIHBNW-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
(5)Std. InChIKey: JGJDEWXZEIHBNW-UHFFFAOYSA-N