1-Methyldibenzothiophene

Base Information

• Chemical Name: 1-Methyldibenzothiophene
• CAS No.: 31317-07-4
• Molecular Formula: C13H10S
• Molecular Weight: 198.288
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID301037279
• Nikkaji Number: J479.867H
• Mol file: 31317-07-4.mol

Synonyms:1-METHYLDIBENZOTHIOPHENE;31317-07-4;METHYLDIBENZOTHIOPHENE;Dibenzo[b]thiophene, 1-methyl;Dibenzothiophene, 1-methyl;SCHEMBL2542231;HORCQSAKJDDBKB-UHFFFAOYSA-N;DTXSID301037279;AKOS006331322

Chemical Property of 1-Methyldibenzothiophene

Chemical Property:

• Melting Point: 67-68 °C
• Boiling Point: 349°Cat760mmHg
• Flash Point: 122.6°C
• PSA: 28.24000
• Density: 1.213g/cm³
• LogP: 4.36290
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 198.05032149
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

99%min ^*data from raw suppliers

1-Methyldibenzothiophene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C3=CC=CC=C3SC2=CC=C1

Technology Process of 1-Methyldibenzothiophene

There total 24 articles about 1-Methyldibenzothiophene 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%

C14H14OS (1372768-63-2) → 1-methyldibenzo[b,d]thiophene (31317-07-4)

Guidance literature:

C₁₄H₁₄OS; With sulfuric acid; at 0 - 25 ℃;

With potassium carbonate; In water; pH=8;

DOI:10.1080/00397911.2010.525777

Reference yield: 93.0%

1-methyldibenzo[b,d]iodol-5-ium trifluoromethanesulfonate → 1-methyldibenzo[b,d]thiophene (31317-07-4)

Guidance literature:

With sulfur; caesium carbonate; In dimethyl sulfoxide; at 100 ℃; for 2h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.6b03078

Reference yield: 80.0%

2-sulfanyl-2'-methyl-1,1'-biphenyl (87221-17-8) → 1-methyldibenzo[b,d]thiophene (31317-07-4)

Guidance literature:

With palladium dichloride; In dimethyl sulfoxide; at 140 ℃; for 12h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.8b02347

upstream raw materials:

diethyl ether

dimethyl sulfate

1-bromodibenzo[b,d]thiophene

1-chloromethyldibenzothiophene

Downstream raw materials:

2-methylbiphenyl

Refernces

• 1、 Song, Juan,Wu, Hao,Sun, Wei,Wang, Songjiang,Sun, Haisen,Xiao, Kang,Qian, Yan,Liu, Chao. "A Pd-catalyzed optional approach for the synthesis of dibenzothiophenes". supporting information. p. 2083 - 2087. Retrieved 2018/03/26.
• 2、 Zhang, Tao,Deng, Guigang,Li, Hanjie,Liu, Bingxin,Tan, Qitao,Xu, Bin. "Cyclization of 2-Biphenylthiols to Dibenzothiophenes under PdCl2/DMSO Catalysis". supporting information. p. 5439 - 5443. Retrieved 2018/09/13.