Methyl 4,5,6,7-tetrafluoro-1-benzothiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 4,5,6,7-tetrafluoro-1-benzothiophene-2-carboxylate
• CAS No.: 155167-42-3
• Molecular Formula: C₁₀H₄F₄O₂S
• Molecular Weight: 264.2
• DSSTox Substance ID: DTXSID20570139
• Wikidata: Q82457494
• Mol file: 155167-42-3.mol

Synonyms:155167-42-3;methyl 4,5,6,7-tetrafluoro-1-benzothiophene-2-carboxylate;4,5,6,7-TETRAFLUORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER;DTXSID20570139

Chemical Property of Methyl 4,5,6,7-tetrafluoro-1-benzothiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 0.000593mmHg at 25°C
• Refractive Index: 1.559
• Boiling Point: 310.6°C at 760 mmHg
• Flash Point: 141.7°C
• PSA: 54.54000
• Density: 1.574g/cm³
• LogP: 3.24430
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 263.98681319
• Heavy Atom Count: 17
• Complexity: 317

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC2=C(C(=C(C(=C2S1)F)F)F)F

Technology Process of Methyl 4,5,6,7-tetrafluoro-1-benzothiophene-2-carboxylate

There total 4 articles about Methyl 4,5,6,7-tetrafluoro-1-benzothiophene-2-carboxylate 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:

perfluorobenzaldehyde (653-37-2) → methyl 4,5,6,7-tetrafluorobenzothiophen-2-carboxylate (155167-42-3)

Guidance literature:

Multi-step reaction with 4 steps

1: 82 g / NEt₃ / CHCl₃ / 1 h / Ambient temperature

2: 51.6 g / NaOH / H₂O / 1 h / 90 °C

3: 5.5 g / SOCl₂ / 1 h / Heating

4: 4.8 g / 0.17 h / Heating

With sodium hydroxide; thionyl chloride; triethylamine; In chloroform; water;

DOI:10.1016/0022-1139(93)02900-Y

Reference yield:

(5Z)-5-(pentafluorobenzylidene)-2-thioxothiazolidin-4-one → methyl 4,5,6,7-tetrafluorobenzothiophen-2-carboxylate (155167-42-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 51.6 g / NaOH / H₂O / 1 h / 90 °C

2: 5.5 g / SOCl₂ / 1 h / Heating

3: 4.8 g / 0.17 h / Heating

With sodium hydroxide; thionyl chloride; In water;

DOI:10.1016/0022-1139(93)02900-Y

Reference yield:

4,5,6,7-tetrafluorobenzothiophen-2-carboxylic acid (19842-71-8) → methyl 4,5,6,7-tetrafluorobenzothiophen-2-carboxylate (155167-42-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 5.5 g / SOCl₂ / 1 h / Heating

2: 4.8 g / 0.17 h / Heating

With thionyl chloride;

DOI:10.1016/0022-1139(93)02900-Y

upstream raw materials:

methanol

4,5,6,7-tetrafluorobenzothiophen-2-carbonyl chloride

perfluorobenzaldehyde

4,5,6,7-tetrafluorobenzothiophen-2-carboxylic acid

Downstream raw materials:

chloromethyl 4,5,6,7-tetrafluorobenzothiophen-2-carboxylate

methyl 2,3-dichloro-2,3-dihydro-4,5,6,7-tetrafluorobenzothiophen-2-carboxylate

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