3-Bromo-4-methylphenol

Base Information

• Chemical Name: 3-Bromo-4-methylphenol
• CAS No.: 60710-39-6
• Molecular Formula: C7H7BrO
• Molecular Weight: 187.036
• Hs Code.: 2908190090
• European Community (EC) Number: 677-834-2
• DSSTox Substance ID: DTXSID90437886
• Nikkaji Number: J801.792A
• Wikidata: Q72447576
• Mol file: 60710-39-6.mol

Synonyms:3-BROMO-4-METHYLPHENOL;60710-39-6;3-bromo-4-methyl-phenol;Phenol, 3-bromo-4-methyl-;MFCD08273793;3-Bromo-p-cresol;2-Bromo-4-hydroxytoluene;3-Brom-p-kresol;3-bromo-4-methyl phenol;Phenol,3-bromo-4-methyl-;SCHEMBL911723;DTXSID90437886;GMZKNRDHSHYMHG-UHFFFAOYSA-N;AKOS010179647;CS-W003485;GS-4393;AM804124;SY020683;FT-0687029;EN300-51164;A832851;J-511941

Chemical Property of 3-Bromo-4-methylphenol

Chemical Property:

• Vapor Pressure: 0.0193mmHg at 25°C
• Melting Point: 54-57°C
• Refractive Index: 1.59
• Boiling Point: 244.6 °C at 760 mmHg
• PKA: 9.30±0.18(Predicted)
• Flash Point: 101.7 °C
• PSA: 20.23000
• Density: 1.554 g/cm³
• LogP: 2.46310
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 185.96803
• Heavy Atom Count: 9
• Complexity: 94.9

Purity/Quality:

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

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)O)Br
• Uses: It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff. 3-Bromo-4-methylphenol is a component of the marine alga polysophornia Sphaerocarpa. It is also a useful raw material for organic synthesis and pharmaceuticals.

Technology Process of 3-Bromo-4-methylphenol

There total 29 articles about 3-Bromo-4-methylphenol 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: 90.0%

p-cresol (106-44-5) → 2-bromo-p-cresol (6627-55-0) + 3-bromo-p-cresol (60710-39-6)

Guidance literature:

With bromine; In various solvent(s); other reaction time;

DOI:10.1016/0040-4039(80)88080-4

Reference yield: 86.0%

2,3,6-tribromo-4-methyl-phenol (36776-51-9) → 3-bromo-p-cresol (60710-39-6)

Guidance literature:

With hydrogen iodide; 1.) reflux, 9h; 2.) 2 days;

Reference yield: 85.0%

p-cresol (106-44-5) → 3-bromo-p-cresol (60710-39-6)

Guidance literature:

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

DOI:10.1039/c39800000110

upstream raw materials:

3-bromo-4-methylaniline

2-bromo-p-cresol

p-cresol

2,3,6-tribromo-4-methyl-phenol

Downstream raw materials:

4-(2-Methyl-5-methoxy-phenyl)-buttersaeure

4-<2-Methyl-5-methoxy-phenyl>-4-oxo-buttersaeure

2-bromo-4-(methoxymethoxy)-1-methylbenzene

5-bromo-4-methyl-2-(2-nitro-benzenesulfonyl)-phenol

Refernces

• 1、 Liu, Bin,Xu, Yin,Luo, Zhibin,Xie, Jimin. "Reductive Aromatization of Quinols with B2pin2 as Deoxidizing Agent". supporting information. p. 1022 - 1024. Retrieved 2020/03/19.
• 2、 Munday, Samuel D.,Dezvarei, Shaghayegh,Lau, Ian C.-K.,Bell, Stephen G.. "Examination of Selectivity in the Oxidation of ortho- and meta-Disubstituted Benzenes by CYP102A1 (P450 Bm3) Variants". . p. 2512 - 2522. Retrieved 2017/07/12.