3-Bromo-4,5-dimethylphenol

Base Information

• Chemical Name: 3-Bromo-4,5-dimethylphenol
• CAS No.: 71942-14-8
• Molecular Formula: C8H9BrO
• Molecular Weight: 201.063
• DSSTox Substance ID: DTXSID20504510
• Nikkaji Number: J1.923.593I
• Wikidata: Q82359061
• Mol file: 71942-14-8.mol

Synonyms:3-BROMO-4,5-DIMETHYLPHENOL;71942-14-8;Phenol, 3-bromo-4,5-dimethyl-;SCHEMBL6797282;DTXSID20504510;GJVYZGLNIKGKTE-UHFFFAOYSA-N;AMY28201;WCA94214;AKOS024073537;DS-19657;CS-0186777

Chemical Property of 3-Bromo-4,5-dimethylphenol

Chemical Property:

• Melting Point: 103 °C
• Boiling Point: 271.9±35.0 °C(Predicted)
• PKA: 9.43±0.23(Predicted)
• PSA: 20.23000
• Density: 1.471±0.06 g/cm3(Predicted)
• LogP: 2.77150
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 199.98368
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

97% ^*data from raw suppliers

3-Bromo-4,5-dimethylphenol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1C)Br)O

Technology Process of 3-Bromo-4,5-dimethylphenol

There total 8 articles about 3-Bromo-4,5-dimethylphenol 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: 83.0%

3,4-Dimethylphenol (95-65-8) → 3-bromo-4,5-dimethylphenol (71942-14-8)

Guidance literature:

With hydrogen fluoride; bromine; antimony pentafluoride; at 45 ℃; for 1h;

DOI:10.1039/c39800000110

Reference yield: 22.0%

2,3-dimethylbromobenzene (576-23-8) → 3-bromo-4,5-dimethylphenol (71942-14-8)

Guidance literature:

With (η⁵-indenyl)(η⁴-1,5-cyclooctadiene)iridium(I); 1,2-bis-(diphenylphosphino)ethane; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; In cyclohexane; at 100 ℃; for 50h; Sealed tube;

Reference yield:

3,4-Dimethylphenol (95-65-8) → 2-bromo-4,5-dimethylphenol (22802-39-7) + 3-bromo-4,5-dimethylphenol (71942-14-8) + 5,6-dibromo-3,4-dimethylphenol (71942-13-7) + 2,6-dibromo-3,4-dimethylphenol (22802-40-0)

Guidance literature:

With trifluorormethanesulfonic acid; bromine; Further byproducts given;

upstream raw materials:

dimedone

3,4-Dimethylphenol

phosphorus pentabromide

2-(3-bromo-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Downstream raw materials:

2,5,6-tribromo-3,4-dimethylphenol