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Name	2-Acetylbenzo[b]thiophene	EINECS	245-177-7
CAS No.	22720-75-8	Density	1.219 g/cm³
PSA	45.31000	LogP	3.10390
Solubility	N/A	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	N/A	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;	Article Data	37

2-Acetylbenzo[b]thiophene 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%

: 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%

: 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%

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

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