3-Bromo-4-isobutoxybenzothioamide

Base Information

• Chemical Name: 3-Bromo-4-isobutoxybenzothioamide
• CAS No.: 208665-96-7
• Molecular Formula: C11H14BrNOS
• Molecular Weight: 288.20
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID00451033
• Wikidata: Q72445807
• Mol file: 208665-96-7.mol

Synonyms:3-Bromo-4-isobutoxybenzothioamide;208665-96-7;3-bromo-4-(2-methylpropoxy)benzenecarbothioamide;SCHEMBL13062919;3-bromo-4-isobutoxythiobenzamide;DTXSID00451033;FLDZQWXTSSWIAK-UHFFFAOYSA-N;BCP23224;AKOS015888739;A4538;FT-0686935;Q-103453

Chemical Property of 3-Bromo-4-isobutoxybenzothioamide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.602
• Boiling Point: 370.783 °C at 760 mmHg
• Flash Point: 178.043 °C
• PSA: 67.34000
• Density: 1.398 g/cm³
• LogP: 3.81840
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 286.99795
• Heavy Atom Count: 15
• Complexity: 223

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Bromo-4-isobutoxybenzothioamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COC1=C(C=C(C=C1)C(=S)N)Br

Technology Process of 3-Bromo-4-isobutoxybenzothioamide

There total 3 articles about 3-Bromo-4-isobutoxybenzothioamide 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: 95.4%

3-bromo-4-isobutoxybenzonitrile (208665-95-6) → 3-bromo-4-isobutoxyphenylthiocarboxamide (208665-96-7)

Guidance literature:

With sodium hydrogen sulfide; magnesium chloride; In N,N-dimethyl-formamide; at 45 ℃; for 6h;

Reference yield:

4-cyanophenol (767-00-0) → 3-bromo-4-isobutoxyphenylthiocarboxamide (208665-96-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: iodine / dichloromethane / 0.17 h / -5 °C

1.2: 24 h / 20 °C

2.1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 80 °C

3.1: magnesium chloride; sodium hydrogen sulfide / N,N-dimethyl-formamide / 6 h / 45 °C

With sodium hydrogen sulfide; iodine; potassium carbonate; magnesium chloride; In dichloromethane; N,N-dimethyl-formamide;

Reference yield:

3-bromo-4-hydroxybenzonitrile (2315-86-8) → 3-bromo-4-isobutoxyphenylthiocarboxamide (208665-96-7)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 80 °C

2: magnesium chloride; sodium hydrogen sulfide / N,N-dimethyl-formamide / 6 h / 45 °C

With sodium hydrogen sulfide; potassium carbonate; magnesium chloride; In N,N-dimethyl-formamide;

upstream raw materials:

3-bromo-4-isobutoxybenzonitrile

4-cyanophenol

3-bromo-4-hydroxybenzonitrile

Downstream raw materials:

2-(3-bromo-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester

Refernces

• 1、 -. "A PROCESS FOR THE PREPARATION OF FEBUXOSTAT". Page/Page column 15-16. . Retrieved 2010/12/29.