1-(Benzo[b]thiophen-3-yl)-2-bromoethanone

Base Information

• Chemical Name: 1-(Benzo[b]thiophen-3-yl)-2-bromoethanone
• CAS No.: 26167-45-3
• Molecular Formula: C₁₀H₇BrOS
• Molecular Weight: 255.135
• Hs Code.: 29349990
• DSSTox Substance ID: DTXSID50380001
• Nikkaji Number: J1.526.868I
• Wikidata: Q72440063
• Mol file: 26167-45-3.mol

Synonyms:26167-45-3;1-(Benzo[b]thiophen-3-yl)-2-bromoethanone;1-Benzo[B]thiophen-3-yl-2-bromoethan-1-one;1-(1-benzothiophen-3-yl)-2-bromoethanone;1-(1-Benzothiophen-3-Yl)-2-Bromoethan-1-One;3-(Bromoacetyl)benzo[b]thiophene;1-(1-Benzothiophen-3-yl)-2-bromo-1-ethanone;SCHEMBL2987630;1-(BENZO[B]THIOPHEN-3-YL)-2-BROMOETHAN-1-ONE;DTXSID50380001;CKHWNGWAHFLCTJ-UHFFFAOYSA-N;3-(2-bromoacetyl)benzo[b]thiophen;MFCD00176410;AKOS005070122;AC-4620;CS-W003924;Ethanone, 1-benzo[b]thien-3-yl-2-bromo-;FT-0607366;1-(1-benzothiophen-3-yl)-2-bromanyl-ethanone;EN300-111009;2Y-0801;A818233

Chemical Property of 1-(Benzo[b]thiophen-3-yl)-2-bromoethanone

Chemical Property:

• Vapor Pressure: 3.96E-05mmHg at 25°C
• Melting Point: 138-139 ºC
• Refractive Index: 1.689
• Boiling Point: 352 °C at 760 mmHg
• Flash Point: 166.7 °C
• PSA: 45.31000
• Density: 1.617 g/cm³
• LogP: 3.47890
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 253.94010
• Heavy Atom Count: 13
• Complexity: 207

Purity/Quality:

97% ^*data from raw suppliers

1-(Benzo[b]thiophen-3-yl)-2-bromoethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 36/37/38-34
• Safety Statements: 26-36/37/39-45-26/37/39

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)C(=O)CBr
• Uses: 1-(Benzo[b]thiophen-3-yl)-2-bromoethanone is one of the thiazole analogs of indomethacin as selective COX-2 inhibitors.

Technology Process of 1-(Benzo[b]thiophen-3-yl)-2-bromoethanone

There total 3 articles about 1-(Benzo[b]thiophen-3-yl)-2-bromoethanone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 78.0%

→ 3-bromoacetylbenzo[b]thiophene (26167-45-3)

Guidance literature:

Reference yield: 75.0%

3-acetylbenzothiophene (1128-05-8) → 3-bromoacetylbenzo[b]thiophene (26167-45-3)

Guidance literature:

With copper(ll) bromide; In chloroform; ethyl acetate; for 3h; Reflux;

Reference yield:

Benzo[b]thiophene (95-15-8,11095-43-5) → 3-bromoacetylbenzo[b]thiophene (26167-45-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 50 percent / stannous chloride / benzene / 1 h / 0 °C

2: 48 percent / Br₂ / CCl₄ / 1 h / Heating

With bromine; tin(ll) chloride; In tetrachloromethane; benzene;

upstream raw materials:

3-acetylbenzothiophene

Benzo[b]thiophene

Downstream raw materials:

1-benzo[b]thiophen-3-yl-2-phenylsulfanyl-ethanone

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