5-Chloro-1-benzothiophene-3-carbaldehyde

Base Information

• Chemical Name: 5-Chloro-1-benzothiophene-3-carbaldehyde
• CAS No.: 16296-68-7
• Molecular Formula: C9H5ClOS
• Molecular Weight: 196.657
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70384026
• Wikidata: Q82175908
• Mol file: 16296-68-7.mol

Synonyms:16296-68-7;5-chloro-1-benzothiophene-3-carbaldehyde;5-chlorobenzo[b]thiophene-3-carbaldehyde;5-Chlorobenzo[b]thiophene-3-carboxaldehyde;Benzo[b]thiophene-3-carboxaldehyde, 5-chloro-;SCHEMBL3640233;DTXSID70384026;JDEWSTAKAXZTOX-UHFFFAOYSA-N;MFCD02677690;AKOS015908979;5-chlorobenzothiophene-3-carboxaldehyde;PS-4646;CS-0063818;FT-0620207;EN300-111812;W18853;5-chloro-1-benzothiophene-3-carbaldehyde, AldrichCPR;Z1255427849

Chemical Property of 5-Chloro-1-benzothiophene-3-carbaldehyde

Chemical Property:

• Vapor Pressure: 9.61E-05mmHg at 25°C
• Melting Point: 109 °C
• Refractive Index: 1.722
• Boiling Point: 338.8 °C at 760 mmHg
• Flash Point: 158.7 °C
• PSA: 45.31000
• Density: 1.439 g/cm³
• LogP: 3.36720
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 195.9749636
• Heavy Atom Count: 12
• Complexity: 185

Purity/Quality:

99% ^*data from raw suppliers

5-Chlorobenzo[b]thiophene-3-carboxaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Cl)C(=CS2)C=O

Technology Process of 5-Chloro-1-benzothiophene-3-carbaldehyde

There total 7 articles about 5-Chloro-1-benzothiophene-3-carbaldehyde 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: 88.0%

5-chloro-3-methylbenzo(b)thiophene (19404-18-3) → 5-chloro-benzo[b]thiophene-3-carbaldehyde (16296-68-7)

Guidance literature:

With sodium carbonate; In tetrachloromethane;

Reference yield:

(5-chloro-1-benzothiophen-3-yl)methanol (306934-93-0) → 5-chloro-benzo[b]thiophene-3-carbaldehyde (16296-68-7)

Guidance literature:

With manganese(IV) oxide; In acetonitrile; at 80 ℃; for 12h;

Reference yield:

(p-chlorophenylthio)acetone (25784-83-2) → 5-chloro-benzo[b]thiophene-3-carbaldehyde (16296-68-7)

Guidance literature:

Multi-step reaction with 5 steps

1: polyphosphoric acid / toluene / 16 h / Reflux

2: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / 12 h / 80 °C

3: potassium iodide / N,N-dimethyl-formamide / 12 h / 50 °C

4: potassium carbonate / methanol / 12 h / 18 - 25 °C

5: manganese(IV) oxide / acetonitrile / 12 h / 80 °C

With manganese(IV) oxide; N-Bromosuccinimide; potassium carbonate; potassium iodide; dibenzoyl peroxide; In methanol; tetrachloromethane; N,N-dimethyl-formamide; toluene; acetonitrile;

upstream raw materials:

5-chloro-3-methylbenzo(b)thiophene

(p-chlorophenylthio)acetone

p-Chlorothiophenol

3-(bromomethyl)-5-chloro-1-benzothiophene

Downstream raw materials:

3-benzyl-5-(5-chlorobenzo[b]thiophen-3-ylmethylene)-2-thioxothiazolidin-4-one

5-chlorobenzo[b]thiophene-3-carboxylic acid

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