4-Bromo-2-tert-butylphenol

Base Information

• Chemical Name: 4-Bromo-2-tert-butylphenol
• CAS No.: 10323-39-4
• Molecular Formula: C10H13 Br O
• Molecular Weight: 229.117
• Hs Code.: 2908199090
• European Community (EC) Number: 806-942-6
• NSC Number: 98326
• DSSTox Substance ID: DTXSID60145704
• Nikkaji Number: J801.795F
• Mol file: 10323-39-4.mol

Synonyms:4-Bromo-2-tert-butylphenol;10323-39-4;4-Bromo-2-(tert-butyl)phenol;2-tert-butyl-4-bromophenol;Phenol, 4-bromo-2-(1,1-dimethylethyl)-;MFCD00192645;4-Bromo-2-t-butylphenol;Phenol, 4-bromo-2-tert-butyl-;NSC98326;4-Bromo-2-(1,1-dimethylethyl)phenol;2-t-butyl-4-bromophenol;4-bromo-2- t-butylphenol;4-Bromo-2-t-butyl phenol;NCIOpen2_006448;4-Bromo-2-tert-butyl-phenol;SCHEMBL396749;AMY9074;DTXSID60145704;IKMJSWBFODAWTC-UHFFFAOYSA-N;3-tert-butyl-4-hydroxybromobenzene;BCP33719;NSC 98326;NSC-98326;AKOS015949027;MB00881;CS-11175;SY008171;B4315;CS-0130915;FT-0710869;EN300-141690;A896574;Z1269183272;2-Tert-butyl-4-bromophenol

Chemical Property of 4-Bromo-2-tert-butylphenol

Chemical Property:

• Vapor Pressure: 0.0129mmHg at 25°C
• Refractive Index: 1.5590 to 1.5630
• Boiling Point: 251.4°C at 760 mmHg
• PKA: 10.77±0.18(Predicted)
• Flash Point: 105.9°C
• PSA: 20.23000
• Density: 1.341g/cm³
• LogP: 3.45220
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 228.01498
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

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

4-Bromo-2-tert-butylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=C(C=CC(=C1)Br)O

Technology Process of 4-Bromo-2-tert-butylphenol

There total 8 articles about 4-Bromo-2-tert-butylphenol 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: 100.0%

2-tert-Butylphenol (88-18-6) → 4-bromo-2-tert-butylphenol (10323-39-4)

Guidance literature:

With tetra-N-butylammonium tribromide; In chloroform; at 20 ℃; for 3h;

DOI:10.1021/ol901999f

Reference yield: 90.0%

4-bromo-phenol (106-41-2) + isobutene (115-11-7,15220-85-6) → 4-bromo-2-tert-butylphenol (10323-39-4)

Guidance literature:

Dowex 50WX₈ sulphonic acid; at 80 ℃; for 30h;

Reference yield: 89.0%

2-tert-Butylphenol (88-18-6) → 2-bromo-6-(tert-butyl)phenol (23159-87-7) + 4-bromo-2-tert-butylphenol (10323-39-4)

Guidance literature:

With N-Bromosuccinimide; at 0 ℃; for 2h; regioselective reaction;

DOI:10.1021/acs.joc.7b02920

upstream raw materials:

4-bromo-phenol

isobutene

2-tert-Butylphenol

3-Bromophenol

Downstream raw materials:

5-bromo-3-tert-butyl-2-hydroxybenzaldehyde

N,N-bis[methyl-(2-hydroxy-3-tert-butyl-5-bromophenyl)]-N',N'-dimethylethylenediamine

4-bromo-2-(tert-butyl)-6-nitrophenol

3-tert-butyl-4-hydroxy-benzoic acid ethyl ester

Refernces

• 1、 Nizovtsev, Alexey V.,Scheurer, Andreas,Kosog, Boris,Heinemann, Frank W.,Meyer, Karsten. "Synthesis of differently substituted tacn-based ligands: Towards the control of solubility and electronic and steric properties of uranium coordination complexes". . p. 2538 - 2548. Retrieved 2013.
• 2、 Hart,Cassis. "-". . p. 3179,3181. Retrieved 1951.
• 3、 Tang, Ren-Jin,Milcent, Thierry,Crousse, Benoit. "Regioselective Halogenation of Arenes and Heterocycles in Hexafluoroisopropanol". . p. 930 - 938. Retrieved 2018/01/28.