2-Acetylbenzo[b]thiophene supplier

Name
2-Acetylbenzo[b]thiophene
EINECS 245-177-7
CAS No. 22720-75-8
Article Data37
CAS DataBase
Density 1.219 g/cm³
Solubility
Melting Point 86-88 ºC
Formula C₁₀H₈OS
Boiling Point 304.5 ºC at 760 mmHg
Molecular Weight 176.239
Flash Point 138 ºC
Transport Information
Appearance white to light yellow crystal powder
Safety 36
Risk Codes 20/21/22-22
Molecular Structure
Hazard Symbols Xn
Synonyms Ketone,benzo[b]thien-2-yl methyl (7CI,8CI);1-(Benzo[b]thiophen-2-yl)ethan-1-one;1-Benzo[b]thiophen-2-ylethanone;2-Acetylbenzothiophene;
PSA 45.31000
LogP 3.10390

Synthetic route

: 53606-33-0
2-(ethylsulfanyl)benzenecarbaldehyde

: 78-95-5
chloroacetone

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With calcium oxide In acetone at 59℃;	100%
With calcium oxide for 3h; Reflux;

: 51868-95-2
1-(benzo[b]thiophen-2-yl)ethanol

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With [bis({2‐[bis(propan‐2‐yl)phosphanyl]ethyl})amine](borohydride)(carbonyl)(hydride)iron(II); potassium tert-butylate; acetone In n-heptane at 50℃; for 24h; Schlenk technique; Inert atmosphere;	98%
With chromium(VI) oxide; sulfuric acid; water In acetone at 20℃; for 24h; Inert atmosphere;	94%
With pyridinium chlorochromate In dichloromethane at 20℃; for 10h;	78%

: 685-91-6
diethylacetamide

: sodium trisulfide

: 78-95-5
chloroacetone

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
In diethyl ether; water	95%

...Expand

: 7022-45-9
2-(methylsulfanyl)benzaldehyde

: 78-95-5
chloroacetone

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With magnesium oxide In toluene at 120℃; for 4h; Reagent/catalyst;	95%

: 55164-16-4
2,2'-dithiodibenzaldehyde

: 78-95-5
chloroacetone

: 123-54-6
acetylacetone

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
Stage #1: 2,2'-dithiodibenzaldehyde; acetylacetone With potassium carbonate; dimethyl sulfoxide at 20℃; for 1.5h; Inert atmosphere; Stage #2: chloroacetone at 50℃; for 1.5h; Inert atmosphere;	94%

...Expand

: 148520-10-9
IMB-05

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With ammonium chloride; zinc In ethanol at 0℃; for 1h;	93%

: 89-98-5
2-chloro-benzaldehyde

: 24653-75-6
1-mercaptopropan-2-one

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With potassium carbonate In water at 90℃; for 2h; Green chemistry;	84%

: trans-4-(2-iodophenyl)-3-buten-2-one

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With copper diacetate; potassium ethyl xanthogenate In dimethyl sulfoxide at 100℃; for 3h;	84%

: 135555-29-2
2-(prop-1-en-2-yl)benzo[b]thiophene

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With 1,1'-bis-(diphenylphosphino)ferrocene; oxygen; 2,5-Dimercapto-1,3,4-thiadiazole In acetonitrile at 20 - 80℃; under 760.051 Torr; for 15h; Schlenk technique;	82%

: 130966-65-3
2-(hydroxymethyl)thiophenoxyacetone

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With pyridine-SO3 complex; triethylamine In dichloromethane; dimethyl sulfoxide	79%

: 127-19-5
N,N-dimethyl acetamide

: 95-15-8
Benzo[b]thiophene

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
Stage #1: Benzo[b]thiophene With n-butyllithium In diethyl ether; hexane at -78℃; for 1.5h; Reflux; Stage #2: N,N-dimethyl acetamide In diethyl ether; hexane for 2h; Reflux;	78%
With n-butyllithium In tetrahydrofuran; hexane at -78 - 22℃;	35%

: 7022-45-9
2-(methylsulfanyl)benzaldehyde

: 78-95-5
chloroacetone

A: 22720-75-8
2-acetyl benzo[b]thiophene

B: 1-(benzo[b]thiophen-2-yl)-1,4-pentanedione

Conditions

Conditions	Yield
With magnesium hydroxide In neat (no solvent) at 120℃; for 3h;	A 71% B 22.5 %Chromat.

...Expand

: 122752-74-3
(E)-4-(2-iodophenyl)but-3-en-2-one

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With copper(l) iodide; potassium sulfide In N,N-dimethyl-formamide at 130℃; for 12h; Schlenk technique; Sealed tube;	65%

: 78191-00-1
N-Methoxy-N-methylacetamide

: 95-15-8
Benzo[b]thiophene

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane at -78 - 22℃;	62%
With n-butyllithium In tetrahydrofuran; ethanol; pentane

: 1196-81-2
2-ethylbenzo[b]thiophene

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With tert.-butylnitrite; N-hydroxyphthalimide; oxygen In benzonitrile at 80℃; under 760.051 Torr; for 24h; Schlenk technique;	60%

: 55164-16-4
2,2'-dithiodibenzaldehyde

: 123-54-6
acetylacetone

A: 22720-75-8
2-acetyl benzo[b]thiophene

B: 1005199-10-9
2-mercaptobenzaldehyde potassium salt

Conditions

Conditions	Yield
With potassium carbonate; dimethyl sulfoxide	A 45% B n/a

...Expand

: 100-52-7
benzaldehyde

: 78-95-5
chloroacetone

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
Stage #1: benzaldehyde With sulfur; n-butyllithium; N,N',N'-trimethylenediamine In tetrahydrofuran; hexane at -20℃; for 3h; Dehydrogenation; substitution; Stage #2: chloroacetone With potassium carbonate In tetrahydrofuran for 24h; Alkylation; cyclization;	38%

: 1-[2-(methylsulfanyl)phenyl]diazonium tetrafluoroborate

: 1423-60-5
methyl ethynyl ketone

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With copper In acetone Ambient temperature;	37%

: 50779-55-0
benzothiophen-2-yllithium

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
With lithium acetate

: 108-24-7
acetic anhydride

: 95-15-8
Benzo[b]thiophene

A: 22720-75-8
2-acetyl benzo[b]thiophene

B: 1128-05-8
3-acetylbenzothiophene

Conditions

Conditions	Yield
With boron fluoride ether
With trifluoroacetic acid at 20℃; for 1.5h; Friedel-Crafts Acylation; Overall yield = 92 %; Overall yield = 121 mg;

...Expand

: 108-98-5
thiophenol

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 78-95-5
chloroacetone

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
Yield given. Multistep reaction;

...Expand

: 75-36-5
acetyl chloride

: 95-15-8
Benzo[b]thiophene

A: 22720-75-8
2-acetyl benzo[b]thiophene

B: 1128-05-8
3-acetylbenzothiophene

Conditions

Conditions	Yield
With aluminium trichloride In 1,2-dichloro-ethane Ambient temperature; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
Stage #1: acetyl chloride With aluminium trichloride In nitrobenzene at 10℃; for 1h; Stage #2: Benzo[b]thiophene In nitrobenzene for 1h; Friedel-Crafts reaction; Title compound not separated from byproducts;

...Expand

: 17890-55-0
ethyl benzo[b]thiophene-2-carboxylate

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 90 percent / t-BuOK / 2 h / Ambient temperature 2: 93 percent / 10percent aq. NH4Cl, Zn / ethanol / 1 h / 0 °C View Scheme

: 552-89-6
2-nitro-benzaldehyde

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 94 percent / K2CO3 / dimethylformamide / 1.) 0 deg C, 30 min, 2.) RT, 24 h 2: 90 percent / t-BuOK / 2 h / Ambient temperature 3: 93 percent / 10percent aq. NH4Cl, Zn / ethanol / 1 h / 0 °C View Scheme

: 2-(hydroxymethyl)thiophenoxide

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: tetrahydrofuran / 0.33 h / 0 - 5 °C 2: 79 percent / Et3N, SO3*Py / CH2Cl2; dimethylsulfoxide View Scheme

: 147-93-3
Thiosalicylic acid

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1.) LiAlH4, 2.) EtOAc, H2O / 1a.) THF, 0-5 deg C, 1b.) RT, 1h, 2.) 0-5 deg C, 30 min 2: tetrahydrofuran / 0.33 h / 0 - 5 °C 3: 79 percent / Et3N, SO3*Py / CH2Cl2; dimethylsulfoxide View Scheme

: 109-72-8, 29786-93-4
n-butyllithium

: 78191-00-1
N-Methoxy-N-methylacetamide

: 95-15-8
Benzo[b]thiophene

: 22720-75-8
2-acetyl benzo[b]thiophene

...Expand

: 685-91-6
diethylacetamide

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
In toluene

: 563-83-7
ISOPROPYLAMIDE

: 95-15-8
Benzo[b]thiophene

petrol: petrol

: 22720-75-8
2-acetyl benzo[b]thiophene

Conditions

Conditions	Yield
In dichloromethane; toluene

...Expand

: 22720-75-8
2-acetyl benzo[b]thiophene

: 97511-06-3
1-(benzo[b]thiophen-2-yl)-2-bromoethanone

Conditions

Conditions	Yield
With tetra-N-butylammonium tribromide In methanol; dichloromethane at 20℃; for 15h; Product distribution / selectivity;	100%
With tetrabuthylammonium tribromide In methanol; dichloromethane at 22℃; for 6h;	95%
With copper(ll) bromide In methanol; chloroform at 60℃; for 15h;	89%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 560108-31-8
(R)-(+)-1-(benzo[b]thiophen-2-yl)ethanol

Conditions

Conditions	Yield
With borane-THF; (S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole In tetrahydrofuran at 20℃; for 0.666667h;	100%
With dimethylsulfide borane complex; (S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole In tetrahydrofuran; toluene at 20℃; for 29.5h; Inert atmosphere; optical yield given as %ee;	97%
With C38H38IrN4S2(1+)*F6P(1-); ammonium formate; 3-methyl-5-p-methoxyphenyl-1-hydropyrazole In tetrahydrofuran; water at 40℃; for 9h; enantioselective reaction;	93%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 93-02-7
2,5-dimethoxybenzaldehyde

: (E)-1-(1-benzothiophen-2-yl)-3-(2,5-dimethoxyphenyl)-2-propen-1-one

Conditions

Conditions	Yield
With pyrrolidine; acetic acid In tetrahydrofuran for 13h; Aldol Condensation; Reflux; Inert atmosphere;	100%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 51868-95-2
1-(benzo[b]thiophen-2-yl)ethanol

Conditions

Conditions	Yield
With sodium tetrahydroborate In ethanol; water for 1.5h; Heating;	99%
With methanol; sodium tetrahydroborate In water at 5 - 10℃; for 2h;	90%
With sodium tetrahydroborate In methanol at 0℃; for 0.333333h; Reduction;	87%

: 22720-75-8
2-acetyl benzo[b]thiophene

: C13H27BO2Si

: 2-(benzo[b]thiophen-2-yl)-4-((trimethylsilyl)methyl)pent-4-en-2-ol

Conditions

Conditions	Yield
In toluene at 20℃;	98%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 762-04-9
phosphonic acid diethyl ester

: 1370037-12-9
diethyl 1-hydroxy-1-(benzothiophen-2-yl)ethylphosphonate

Conditions

Conditions	Yield
With {(μ-η5:η1):η1-2-[(2,6-Me2C6H3)NCH2](C4H3N)YN(SiMe3)2}2 In tetrahydrofuran at 20℃; for 0.333333h; Inert atmosphere;	97%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 64845-11-0
1-(1,1-Dioxo-1H-1λ6-benzo[b]thiophen-2-yl)-ethanone

Conditions

Conditions	Yield
With Oxone In neat (no solvent) for 1.5h; Milling; Green chemistry; chemoselective reaction;	97%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 597553-10-1
(S)-(+)-1-(benzo[b]thiophen-2-yl)ethanol

Conditions

Conditions	Yield
With formic acid; C28H36N3O2RuS; triethylamine at 60℃; for 3h; Inert atmosphere; enantioselective reaction;	96%
With baker's yeast; water In methanol at 20℃;	92%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 141-78-6
ethyl acetate

: 1059697-84-5
(1R)-1-acetoxy-1-(benzo[b]thiophen-2-yl)ethane

Conditions

Conditions	Yield
With novozyme 435; dicarbonylhydro[2,5-di(trimethylsilyl)-3,4-butylene-1-hydroxy(η5-cyclopentadienyl)]iron; hydrogen In toluene at 90℃; under 750.075 Torr; Schlenk technique; Enzymatic reaction; enantioselective reaction;	96%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 147396-07-4
2-acetylbenzothiophene oxime

Conditions

Conditions	Yield
With hydroxylamine hydrochloride; sodium acetate In ethanol; water for 4h; Heating;	95%
With hydroxylamine hydrochloride; sodium acetate In ethanol; water Reflux;	94.2%
With hydroxylamine

: 22720-75-8
2-acetyl benzo[b]thiophene

: 183164-38-7
1-((methylthio)methyl)-1H-benzo[d][1,2,3]triazole

: 2-(1-benzothiphen-2-yl)-1-(1H-1,2,3-benzotriazol-1-yl)-1-(methylthio)-2-propanol

Conditions

Conditions	Yield
Stage #1: 1-((methylthio)methyl)-1H-benzo[d][1,2,3]triazole With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Stage #2: 2-acetyl benzo[b]thiophene In tetrahydrofuran; hexane at -78℃; for 1h;	94%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 72824-04-5
2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

: (S)-2-(benzo[b]thiophen-2-yl)pent-4-en-2-ol

Conditions

Conditions	Yield
Stage #1: 2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane With (S)-2-((2-hydroxy-3-(triphenylsilyl)benzyl)amino)-3-methyl-1-(pyrrolidin-1-yl)butan-1-one; sodium t-butanolate In tetrahydrofuran; methanol; toluene at -30℃; for 0.5h; Inert atmosphere; Stage #2: 2-acetyl benzo[b]thiophene In tetrahydrofuran; methanol; toluene at -30℃; for 8h; Inert atmosphere; enantioselective reaction;	94%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 67-68-5
dimethyl sulfoxide

: 81-07-2
saccharin

: 2-(3-(benzo[b]thiophen-2-yl)-3-oxopropyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide

Conditions

Conditions	Yield
With ruthenium trichloride; sodium carbonate; Selectfluor at 120℃; for 6h; Mannich Aminomethylation;	93%

...Expand

: 22720-75-8
2-acetyl benzo[b]thiophene

: 626-62-0
1-iodocyclohexane

: 2-acetyl-3-cyclohexylbenzothiophene

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0); 1,3-bis-(diphenylphosphino)propane; caesium carbonate at 110℃; for 36h; Inert atmosphere; Schlenk technique; regioselective reaction;	92%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 18955-75-4
ethyl 2-diazo-3-oxo-4,4,4-trifluorobutyrate

: 3-(benzo[b]thiophene-2-carbonyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylate

Conditions

Conditions	Yield
With copper hydroxide; 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 25℃; for 4h; Glovebox; Inert atmosphere; Sealed tube; regioselective reaction;	92%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 67-68-5
dimethyl sulfoxide

: methyl 2-(benzo[b]thiophen-2-yl)-N-hydroxy-2-oxoethanimidothioate

Conditions

Conditions	Yield
With iodine; sodium nitrite at 90℃; for 12h;	91%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 102820-40-6
2-(1-ethenyl-2-propenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

A: rac-(E)-2-(benzo[b]thiophen-2-yl)hepta-4,6-dien-2-ol

B: rac-2-(benzo[b]thiophen-2-yl)hepta-4,6-dien-2-ol

Conditions

Conditions	Yield
Stage #1: 2-(1-ethenyl-2-propenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane With copper (I) acetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium t-butanolate In tetrahydrofuran for 0.166667h; Inert atmosphere; Glovebox; Stage #2: 2-acetyl benzo[b]thiophene In tetrahydrofuran at 20℃; Inert atmosphere; Glovebox; Stage #3: With dihydrogen peroxide; sodium hydroxide In tetrahydrofuran at 0℃; for 3h; Inert atmosphere; stereoselective reaction;	A 90% B n/a

Yield

Stage #1: 2-(1-ethenyl-2-propenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane With copper (I) acetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium t-butanolate In tetrahydrofuran for 0.166667h; Inert atmosphere; Glovebox;
Stage #2: 2-acetyl benzo[b]thiophene In tetrahydrofuran at 20℃; Inert atmosphere; Glovebox;
Stage #3: With dihydrogen peroxide; sodium hydroxide In tetrahydrofuran at 0℃; for 3h; Inert atmosphere; stereoselective reaction;

A 90%
B n/a

...Expand

: 109-04-6
2-bromo-pyridine

: 22720-75-8
2-acetyl benzo[b]thiophene

: 1-(2-bromopyridin-3-yl)-1-(benzo[b]thiophen-2-yl)-ethan-1-ol

Conditions

Conditions	Yield
Stage #1: 2-bromo-pyridine With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: 2-acetyl benzo[b]thiophene In tetrahydrofuran at -78 - 25℃; for 18h; Inert atmosphere;	89%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 7803-49-8
hydroxylamine

: 598-55-0
methyl carbamate

: 142606-21-1, 143200-94-6, 111406-87-2
zileuton

Conditions

Conditions	Yield
Stage #1: hydroxylamine; methyl carbamate With sodium hydroxide In water at 5 - 30℃; Stage #2: 2-acetyl benzo[b]thiophene With methanol; sodium tetrahydroborate In tetrahydrofuran; water at 10 - 40℃; Stage #3: With hydrogenchloride; acetic acid at 40 - 45℃; for 3h;	88%

...Expand

: 22720-75-8
2-acetyl benzo[b]thiophene

: 69739-34-0
t-butyldimethylsiyl triflate

: ((1-(benzo[b]thiophen-2-yl)vinyl)oxy)(tert-butyl)dimethylsilane

Conditions

Conditions	Yield
Stage #1: 2-acetyl benzo[b]thiophene With triethylamine In dichloromethane at 20 - 25℃; for 1h; Inert atmosphere; Stage #2: t-butyldimethylsiyl triflate In dichloromethane at 20 - 25℃; Inert atmosphere;	88%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 1826-67-1
vinyl magnesium bromide

: 2-(benzo[b]thiophen-2-yl)but-3-en-2-ol

Conditions

Conditions	Yield
In tetrahydrofuran at 0℃; for 0.0833333h; Inert atmosphere; Sonication;	85%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 64-17-5
ethanol

: 1-(1-benzo[b]thiophen-2-yl)-2,2-diethoxyethan-1-one

Conditions

Conditions	Yield
With diphenyl diselenide; oxygen; toluene-4-sulfonic acid; copper(I) bromide at 130℃; for 9h; Sealed tube;	85%

: 22720-75-8
2-acetyl benzo[b]thiophene

: 108-88-3
toluene

: 1-(1-benzothiophen-2-yl)-2-(4-methylphenyl)ethanone

Conditions

Conditions	Yield
Stage #1: toluene With thianthrene-5-oxide; trifluoromethylsulfonic anhydride In acetonitrile at -20 - 20℃; for 0.666667h; Inert atmosphere; Schlenk technique; Stage #2: 2-acetyl benzo[b]thiophene With palladium diacetate; cesium fluoride; XPhos In N,N-dimethyl-formamide; acetonitrile at 80℃; for 11h; Inert atmosphere; Schlenk technique;	85%

2-Acetylbenzo[b]thiophene Specification

The IUPAC name of Ethanone,1-benzo[b]thien-2-yl- is 1-(1-benzothiophen-2-yl)ethanone. With the CAS registry number 22720-75-8, it is also named as 2-Acetylbenzo[b]thiophene. The product's categories are Fluorobenzene; Thiophene & Benzothiophene. Besides, it is white to light yellow crystal powder, which should be stored in sealed container in cool and dry place. In addition, its molecular formula is C₁₀H₈OS and molecular weight is 176.23.

The other characteristics of this product can be summarized as: (1)EINECS: 245-177-7; (2)ACD/LogP: 3.83; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.83; (5)ACD/LogD (pH 7.4): 3.83; (6)ACD/BCF (pH 5.5): 476.71; (7)ACD/BCF (pH 7.4): 476.71; (8)ACD/KOC (pH 5.5): 2875.41; (9)ACD/KOC (pH 7.4): 2875.41; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (13)Polar Surface Area: 45.31 Å²; (14)Index of Refraction: 1.646; (15)Molar Refractivity: 52.5 cm³; (16)Molar Volume: 144.5 cm³; (17)Polarizability: 20.81×10^-24cm³; (18)Surface Tension: 47.4 dyne/cm; (19)Density: 1.219 g/cm³; (20)Flash Point: 138 °C; (21)Melting Point: 86-88 °C; (22)Enthalpy of Vaporization: 54.49 kJ/mol; (23)Boiling Point: 304.5 °C at 760 mmHg; (24)Vapour Pressure: 0.00087 mmHg at 25 °C.

Preparation of Ethanone,1-benzo[b]thien-2-yl-: this chemical can be prepared by 1-(2-Hydroxymethyl-phenylsulfanyl)-propan-2-one.

This reaction needs Et₃N, SO₃*Py, CH₂Cl₂ and Dimethylsulfoxide. The yield is 79 %.

Uses of Ethanone,1-benzo[b]thien-2-yl-: this chemical is a novel anti-osteoporosis agent. It is also used as drug intermediates for the synthesis of zileuton. Furthermore, it can be used to produce 1-Benzo[b]thiophen-2-yl-2-bromo-ethanone.

This reaction needs (n-Bu)₄NBr₃, CH₂Cl₂ and Methanol at temperature of 22 °C for 6 hours. The yield is 95 %.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing when use it.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c2sc1ccccc1c2)C
(2)InChI: InChI=1/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
(3)InChIKey: SGSGCQGCVKWRNM-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
(5)Std. InChIKey: SGSGCQGCVKWRNM-UHFFFAOYSA-N

Product Name

2-Acetylbenzo[b]thiophene

Synthetic route

2-Acetylbenzo[b]thiophene Specification

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