CAS No.1622-55-5,4-Oxo-9,10-dihydro-4H-benzo(4,5)-cyclohepta-(1,2b)thiophene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1622-55-5
Name:	4-Oxo-9,10-dihydro-4H-benzo(4,5)-cyclohepta-(1,2b)thiophene
Article Data:	3

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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Specification

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