7-bromo-3,4-dihydrobenzo[b]thiepin-5(2H)-one

Base Information

• Chemical Name: 7-bromo-3,4-dihydrobenzo[b]thiepin-5(2H)-one
• CAS No.: 15084-55-6
• Molecular Formula: C10H9 Br O S
• Molecular Weight: 257.14686
• Hs Code.: 2934999090
• European Community (EC) Number: 862-734-5
• DSSTox Substance ID: DTXSID40590192
• Nikkaji Number: J1.990.539J
• Wikidata: Q82483892
• Mol file: 15084-55-6.mol

Synonyms:15084-55-6;7-bromo-3,4-dihydrobenzo[b]thiepin-5(2H)-one;7-BROMO-3,4-DIHYDRO-2H-1-BENZOTHIEPIN-5-ONE;7-bromo-2,3,4,5-tetrahydro-1-benzothiepin-5-one;7-Bromo-3,4-dihydro[b]thepin-5-one;7-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one;1-Benzothiepin-5(2H)-one, 7-bromo-3,4-dihydro-;SCHEMBL5203764;DTXSID40590192;RTRHFNSMIKVOHZ-UHFFFAOYSA-N;AKOS009375361;DB-318277;CS-0006411;EN300-306911;G52036;Z390053096

Chemical Property of 7-bromo-3,4-dihydrobenzo[b]thiepin-5(2H)-one

Chemical Property:

• Melting Point: 86 °C
• Boiling Point: 368.9±41.0 °C(Predicted)
• PSA: 42.37000
• Density: 1.547±0.06 g/cm3(Predicted)
• LogP: 3.51770
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 255.95575
• Heavy Atom Count: 13
• Complexity: 207

Purity/Quality:

≥95% ^*data from raw suppliers

7-Bromo-3,4-dihydrobenzo[b]thiepin-5(2H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)C2=C(C=CC(=C2)Br)SC1

Technology Process of 7-bromo-3,4-dihydrobenzo[b]thiepin-5(2H)-one

There total 3 articles about 7-bromo-3,4-dihydrobenzo[b]thiepin-5(2H)-one 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: 69.0%

4-[(4-bromophenyl)thio]butanoic acid (15115-76-1) → 7-bromo-3,4-dihydro-1-benzothiepin-5(2H)-one (15084-55-6)

Guidance literature:

With PPA; at 110 ℃; for 1.5h;

DOI:10.1248/cpb.52.254

Reference yield:

4-(4-bromophenylsulfanyl)butyric acid ethyl ester (15085-43-5) → 7-bromo-3,4-dihydro-1-benzothiepin-5(2H)-one (15084-55-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 172 g / NaOH / ethanol / 3 h

2: 69 percent / polyphosphoric acid / 1.5 h / 110 °C

With sodium hydroxide; PPA; In ethanol; 2: Friedel-Crafts reaction;

DOI:10.1248/cpb.52.254

Reference yield:

para-bromobenzenethiol (106-53-6) → 7-bromo-3,4-dihydro-1-benzothiepin-5(2H)-one (15084-55-6)

Guidance literature:

Multi-step reaction with 3 steps

1: K₂CO₃ / dimethylformamide / 2 h / 20 °C

2: 172 g / NaOH / ethanol / 3 h

3: 69 percent / polyphosphoric acid / 1.5 h / 110 °C

With sodium hydroxide; PPA; potassium carbonate; In ethanol; N,N-dimethyl-formamide; 3: Friedel-Crafts reaction;

DOI:10.1248/cpb.52.254

upstream raw materials:

4-[(4-bromophenyl)thio]butanoic acid

4-(4-bromophenylsulfanyl)butyric acid ethyl ester

para-bromobenzenethiol

Downstream raw materials:

7-(4-methylphenyl)-N-(4-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide

7-(4-methylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid

methyl 7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxylate 1,1-dioxide

7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxylic acid