3,5-Dimethylbenzo[b]thiophene

Base Information

• Chemical Name: 3,5-Dimethylbenzo[b]thiophene
• CAS No.: 1964-45-0
• Molecular Formula: C10H10S
• Molecular Weight: 162.25
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10173310
• Nikkaji Number: J902.380A
• Wikidata: Q72469447
• Mol file: 1964-45-0.mol

Synonyms:3,5-Dimethylbenzo[b]thiophene;1964-45-0;3,5-dimethyl-1-benzothiophene;3,5-Dimethylbenzo(b)thiophene;3,5-dimethylthianaphthene;3,5-dimethyl-benzo[b]thiophene;3,5-Dimethyl benzo[b]thiophene;3,5-dimethylbenzothiophene;Benzo(b)thiophene, 3,5-dimethyl-;Benzo[b]thiophene, 3,5-dimethyl-;3,5-dimethylbenzo[b]thiophene,97%;3,5-Dimethyl thianaphthene;SCHEMBL423281;DTXSID10173310;BAA96445;MFCD00052744;AKOS005199260;PS-8752;A4300;FT-0614689;EN300-100318;W-200198

Chemical Property of 3,5-Dimethylbenzo[b]thiophene

Chemical Property:

• Vapor Pressure: 0.0191mmHg at 25°C
• Refractive Index: 1.635
• Boiling Point: 261.1 °C at 760 mmHg
• Flash Point: 81 °C
• PSA: 28.24000
• Density: 1.114 g/cm³
• LogP: 3.51810
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 162.05032149
• Heavy Atom Count: 11
• Complexity: 144

Purity/Quality:

97% ^*data from raw suppliers

3,5-Dimethylbenzo[b]thiophene ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)SC=C2C

Technology Process of 3,5-Dimethylbenzo[b]thiophene

There total 12 articles about 3,5-Dimethylbenzo[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: 97.0%

3,5-dibromobenzothiophene (1423-62-7) + dihydroxy-methyl-borane (13061-96-6) → 3,5-dimethylbenzothiophene (1964-45-0)

Guidance literature:

With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate monohydrate; palladium diacetate; In 1,4-dioxane; at 100 ℃; Sealed tube;

DOI:10.1021/acs.orglett.0c04114

Reference yield: 96.0%

1-(p-tolylsulfanyl)propan-2-one (1200-13-1) → 3,5-dimethylbenzothiophene (1964-45-0)

Guidance literature:

With PPA; In chlorobenzene; for 12h; Heating;

Reference yield: 65.0%

4-methyl-2-(1-methylethenyl)-1-(1-phenylethylthio)benzene (958301-36-5) → 3,5-dimethylbenzothiophene (1964-45-0)

Guidance literature:

With iodine; sodium hydrogencarbonate; In acetonitrile; at 0 - 20 ℃;

DOI:10.1246/bcsj.80.1780

upstream raw materials:

methyl magnesium iodide

5-methyl-benzo[b]thiophen-3-ol

3,5-dimethyl-benzo[b]thiophene-2-carboxylic acid

1-(p-tolylsulfanyl)propan-2-one

Downstream raw materials:

3,5-dimethylbenzo[b]thiophene 1,1-dioxide

3,5-dimethyl-N-[3-(1H-tetrazol-5-yl)phenyl]-1-benzothiophene-2-sulfonamide