5-Fluorobenzo[b]thiophene

Base Information

• Chemical Name: 5-Fluorobenzo[b]thiophene
• CAS No.: 70060-12-7
• Molecular Formula: C8H5FS
• Molecular Weight: 152.192
• European Community (EC) Number: 827-225-4
• DSSTox Substance ID: DTXSID50473427
• Nikkaji Number: J1.646.678F
• Wikidata: Q82302812
• Mol file: 70060-12-7.mol

Synonyms:5-Fluorobenzo[b]thiophene;70060-12-7;5-fluoro-1-benzothiophene;5-Fluoro-benzo[b]thiophene;5-fluorobenzothiophene;5-fiuorobenzo[b]thiophene;SCHEMBL152622;DTXSID50473427;VKBPSLNJNKFVAC-UHFFFAOYSA-N;MFCD11110411;AKOS006229343;SB38381;CS-0208949;FT-0702688;EN300-100320;P15215;A866690

Chemical Property of 5-Fluorobenzo[b]thiophene

Chemical Property:

• Boiling Point: 59-61 °C(Press: 2 Torr)
• PSA: 28.24000
• Density: 1.298±0.06 g/cm3(Predicted)
• LogP: 3.04040
• Storage Temp.: 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 152.00959950
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

≥99% ^*data from raw suppliers

5-Fluorobenzo[b]thiophene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=CS2)C=C1F

Technology Process of 5-Fluorobenzo[b]thiophene

There total 10 articles about 5-Fluorobenzo[b]thiophene 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: 95.0%

(2,2-diethoxyethyl)(4-fluorophenyl)sulfane (153687-44-6) → 5-fluorobenzo[b]thiophene (70060-12-7)

Guidance literature:

With PPA; chlorobenzene; for 24h; Heating;

DOI:10.1002/jhet.5570300442

Reference yield: 93.0%

5-fluorobenzo[b]thiophene-2-carboxylic acid (70060-13-8) → 5-fluorobenzo[b]thiophene (70060-12-7)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl acetamide; at 200 ℃; for 2h; Microwave irradiation;

DOI:10.1021/acs.jmedchem.5b01374

Reference yield: 18.0%

1-Chloro-4-fluorobenzene (352-33-0) → fluorobenzene (462-06-6) + 5-fluorobenzo[b]thiophene (70060-12-7) + 4-Fluorothiophenol (371-42-6) + 4,4'-difluorodiphenyl sulfide (404-38-6)

Guidance literature:

With hydrogen sulfide; at 700 ℃; for 1.5h; Further Variations:; Temperatures; Reagents; Product distribution; Kinetics;

upstream raw materials:

(2,2-diethoxyethyl)(4-fluorophenyl)sulfane

1-Chloro-4-fluorobenzene

(4-fluorophenylthio)-acetaldehyde dimethyl acetal

5-fluorobenzo[b]thiophene-2-carboxylic acid

Downstream raw materials:

2-amino-5-fluorobenzothiophene

O-Benzyl-N-[1-(5-fluoro-benzo[b]thiophen-2-yl)-ethyl]-hydroxylamine

3-acetyl-5-fluorobenzo[b]thiophen

(E)-3-(5-fluorobenzo[b]thiophen-2-yl)-2-propen-1-ol