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CAS No.: | 1622-55-5 |
---|---|
Name: | 4-Oxo-9,10-dihydro-4H-benzo(4,5)-cyclohepta-(1,2b)thiophene |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C13H10OS |
Molecular Weight: | 214.288 |
Synonyms: | 9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one;4H-Benzo[4,5]cyclohepta[1,2-b]thiophen-4-one, 9,10-dihydro-; |
Density: | 1.262 g/cm3 |
Boiling Point: | 371.1 °C at 760 mmHg |
Flash Point: | 178.2 °C |
PSA: | 45.31000 |
LogP: | 3.07770 |
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The 4H-Benzo[4,5]cyclohepta[1,2-b]thiophen-4-one,9,10-dihydro-, barium (1:1), with the CAS registry number 1622-55-5, has the systematic name of 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one. It is a kind of liquid compound, and it is usually used as intermediate of ketotifen and pizotifen. And the molecular formula of this chemical is C13H10OS.
The physical properties of 4H-Benzo[4,5]cyclohepta[1,2-b]thiophen-4-one,9,10-dihydro- are as followings: (1)ACD/LogP: 4.13; (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: 45.31 Å2; (7)Index of Refraction: 1.644; (8)Molar Refractivity: 61.53 cm3; (9)Molar Volume: 169.7 cm3; (10)Polarizability: 24.39×10-24cm3; (11)Surface Tension: 51.3 dyne/cm; (12)Density: 1.262 g/cm3; (13)Flash Point: 178.2 °C; (14)Enthalpy of Vaporization: 61.8 kJ/mol; (15)Boiling Point: 371.1 °C at 760 mmHg; (16)Vapour Pressure: 1.06E-05 mmHg at 25°C.
The preparation of 4H-Benzo[4,5]cyclohepta[1,2-b]thiophen-4-one,9,10-dihydro-, barium (1:1) need 3 steps: First, the catalytic hydrogenation of 2-[β-(2-thienyl)vinyl]benzoic acid with the catalyst Palladium Carbon. Second, the reduction of vinyl. Third, the cyclization by polyphosphoric acid.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(cccc1)CCc3sccc23
(2)InChI: InChI=1/C13H10OS/c14-13-10-4-2-1-3-9(10)5-6-12-11(13)7-8-15-12/h1-4,7-8H,5-6H2
(3)InChIKey: JAGBUENUSNSSFW-UHFFFAOYAE