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Benzo[b]thiophen-10-methoxycycloheptanone
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Name

Benzo[b]thiophen-10-methoxycycloheptanone

 EINECS N/A
CAS No. 59743-84-9 Density 1.32 g/cm3
PSA 54.54000 LogP 3.42330
Solubility N/A Melting Point 164-166 °C(Solv: methanol (67-56-1))
Formula C14H10O2S Boiling Point 436.4 °C at 760 mmHg
Molecular Weight 242.298 Flash Point 217.7 °C
Transport Information N/A Appearance light yellow crystal powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 59743-84-9 (Benzo[b]thiophen-10-methoxycycloheptanone) Hazard Symbols N/A
Synonyms

10-Methoxy-4H-benzo[4,5]cycloheta[1,2-b]thiophen-4-one;

Article Data 4

Benzo[b]thiophen-10-methoxycycloheptanone Synthetic route

67-56-1

methanol

34580-10-4

9,10-dibromo-9,10-dihydro-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-4-one

59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

Conditions
ConditionsYield
Stage #1: methanol; 9,10-dibromo-9,10-dihydro-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-4-one In water for 4h; Reflux;
Stage #2: With K2O/MgO In water for 4h; Reagent/catalyst; Reflux;		59.59%
34580-10-4

9,10-dibromo-9,10-dihydro-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-4-one

A

59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

B

126939-24-0

9-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophene4-one

Conditions
ConditionsYield
mother liquors after XXIV diluted warwe and extracted with dichlormethane; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;
1622-55-5

9,10-dihydro-4H-4-oxobenzo<4,5>cyclohepta<1,2-b>thiophene

59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-bromosuccinimide, dibenzyl peroxide / CCl4 / 3 h / Heating; alkaline mother methanolic liquor after XXII was diluted with water and extracted dichlormethane
2: mother liquors after XXIV diluted warwe and extracted with dichlormethane
View Scheme
67-56-1

methanol

C13H6Br2OS

59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

Conditions
ConditionsYield
Stage #1: methanol; C13H6Br2OS for 7h; Reflux;
Stage #2: With potassium hydroxide for 3h; Reflux;		25.8 g
59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

60587-37-3

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophene

Conditions
ConditionsYield
With lithium aluminium tetrahydride; aluminium trichloride In tetrahydrofuran; diethyl ether for 0.5h; Heating; reagents was added at 5 deg C;85%
aluminium chloride
59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

63463-36-5

(1-methyl-4-piperidyl)magnesium chloride

59743-88-3, 116655-77-7, 116667-71-1

10-methoxy-4-(1-methyl-4-piperidyl)-4H-benzo<4,5>cyclohepta<1,2-b>thiopene-4-ol

Conditions
ConditionsYield
With tetrahydrofuran
5570-77-4

4-chloro-1-methylpiperidine

59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

59743-88-3, 116655-77-7, 116667-71-1

10-methoxy-4-(1-methyl-4-piperidyl)-4H-benzo<4,5>cyclohepta<1,2-b>thiopene-4-ol

Conditions
ConditionsYield
With magnesium 1)Grignard reagent in THF 2)15 deg C, 50min, educt XXIV 3)1.5h room temp.; Yield given. Multistep reaction;
59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

32358-88-6

4-Bromotetrahydrothiopyran

A

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-4-ol

B

124939-82-8

4-(4-tetrahydrothiopyranyl)-10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-4-ol

C

116196-83-9

4,4'-bis(tetrahydrothiopyranyl)

Conditions
ConditionsYield
With magnesium 1)preparation of Grignard reagent in ether, THF 2)5 deg C 3)1h, 5 deg C, 3h room temp.; Yield given. Multistep reaction. Yields of byproduct given;
With magnesium 1)ether, THF, 5 deg C 2)1h, 5 deg C, 3h room temp.; Yield given. Multistep reaction. Yields of byproduct given;
59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

5927-18-4

trimethyl phosphonoacetate

A

98320-26-4

[10-Methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene]-acetic acid methyl ester

B

98320-27-5

methyl (10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-ylidene)acetate

Conditions
ConditionsYield
With sodium hydride 1) paraffin oil, DMSO, 30 min. r.t., 2) DMF, 90 deg C, 15 h; Yield given. Multistep reaction. Yields of byproduct given;
59743-84-9

10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one

34580-13-7

ketotifen

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Mg / 1)Grignard reagent in THF 2)15 deg C, 50min, educt XXIV 3)1.5h room temp.
2: 97 percent / HCl / H2O / 1 h / Heating
View Scheme
Multi-step reaction with 2 steps
1: THF
2: aq. HCl / 1 h / 100 °C
View Scheme

Benzo[b]thiophen-10-methoxycycloheptanone Specification

The 4H-Benzo[4,5]cyclohepta[1,2-b]thiophen-4-one,10-methoxy- is an organic compound with C14H10O2S. With the CAS registry number 59743-84-9, the systematic name of this chemical is 10-methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one. It is used as the Ketotifen intermediate.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 54.54 Å2; (7)Index of Refraction: 1.661; (8)Molar Refractivity: 67.6 cm3; (9)Molar Volume: 182.8 cm3; (10)Polarizability: 26.8×10-24 cm3; (11)Surface Tension: 55.3 dyne/cm; (12)Density: 1.32 g/cm3; (13)Flash Point: 217.7 °C; (14)Enthalpy of Vaporization: 69.28 kJ/mol; (15)Boiling Point: 436.4 °C at 760 mmHg; (16)Vapour Pressure: 8.11E-08 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C1c3c(\C=C(\OC)c2sccc12)cccc3
2. InChI:InChI=1/C14H10O2S/c1-16-12-8-9-4-2-3-5-10(9)13(15)11-6-7-17-14(11)12/h2-8H,1H3 
3. InChIKey:ZSGIVIUNURDDJL-UHFFFAOYAD
4. Std. InChI:InChI=1S/C14H10O2S/c1-16-12-8-9-4-2-3-5-10(9)13(15)11-6-7-17-14(11)12/h2-8H,1H3
5. Std. InChIKey:ZSGIVIUNURDDJL-UHFFFAOYSA-N

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