6-tert-Butyl-4-chloro-m-cresol

Base Information

• Chemical Name: 6-tert-Butyl-4-chloro-m-cresol
• CAS No.: 30894-16-7
• Molecular Formula: C8H18 N2 O2
• Molecular Weight: 198.692
• Hs Code.: 2908199090
• UNII: 0D2C49X67E
• DSSTox Substance ID: DTXSID3041455
• Nikkaji Number: J28.689C
• Wikidata: Q27236626
• ChEMBL ID: CHEMBL3274801
• Mol file: 30894-16-7.mol

Synonyms:6-tert-Butyl-4-chloro-m-cresol;30894-16-7;2-tert-Butyl-4-chloro-5-methylphenol;2-(tert-Butyl)-4-chloro-5-methylphenol;Caswell No. 126;Methyl chlorothymol;Phenol, 4-chloro-2-(1,1-dimethylethyl)-5-methyl-;EPA Pesticide Chemical Code 226200;m-CRESOL, 6-tert-BUTYL-4-CHLORO-;UNII-0D2C49X67E;0D2C49X67E;SCHEMBL225785;CHEMBL3274801;DTXSID3041455;PDCFFHOQPXOVDC-UHFFFAOYSA-N;MFCD01731707;2-(t-butyl)-4-chloro-5-methylphenol;AKOS006279037;2-tert-butyl-4-chloro-5-methyl-phenol;AM806026;AS-67764;LS-55336;BUTYL-4-CHLORO-M-CRESOL, 6-TERT-;CS-0036892;Q27236626

Chemical Property of 6-tert-Butyl-4-chloro-m-cresol

Chemical Property:

• Vapor Pressure: 0.00724mmHg at 25°C
• Boiling Point: 261.1°Cat760mmHg
• PKA: 11.02±0.23(Predicted)
• Flash Point: 111.7°C
• PSA: 20.23000
• Density: 1.087g/cm³
• LogP: 3.65150
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 198.0811428
• Heavy Atom Count: 13
• Complexity: 173

Purity/Quality:

6-tert-Butyl-4-chloro-m-cresol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1Cl)C(C)(C)C)O

Technology Process of 6-tert-Butyl-4-chloro-m-cresol

There total 1 articles about 6-tert-Butyl-4-chloro-m-cresol 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%

4-Chloro-3-methylphenol (59-50-7) + tert-butyl alcohol (75-65-0) → 4-chloro-3-methyl-6-tert-butyl-phenol (30894-16-7)

Guidance literature:

With sulfuric acid; In dichloromethane; water; at 0 - 20 ℃;

DOI:10.1002/ejoc.201000070

Reference yield: 86.0%

4-chloro-3-methyl-6-tert-butyl-phenol (30894-16-7) + 3-bromomethyl-1-(4-methoxybenzyl)-6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine → 3-(2-tert-butyl-4-chloro-5-methyl-phenoxymethyl)-1-(4-methoxy-benzyl)-6-methylsulfanyl-1H-pyrazolo[3,4-b]pyrimidine

Guidance literature:

4-chloro-3-methyl-6-tert-butyl-phenol; With t-butyl ammonium iodide; caesium carbonate; In N,N-dimethyl-formamide; at 25 ℃; for 0.25h; Inert atmosphere;

3-bromomethyl-1-(4-methoxybenzyl)-6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine; In N,N-dimethyl-formamide; at 25 ℃; for 16h; Inert atmosphere;

Reference yield: 74.0%

4-chloro-3-methyl-6-tert-butyl-phenol (30894-16-7) + tert-butyl 3-(bromomethyl)-1H-pyrazole-1-carboxylate (186551-69-9) → tert-butyl 3-[(2-tert-butyl-4-chloro-5-methyl-phenoxy)methyl]pyrazole-1-carboxylate

Guidance literature:

With potassium carbonate; In acetone; at 50 ℃; for 17.5h; Inert atmosphere;

upstream raw materials:

4-Chloro-3-methylphenol

tert-butyl alcohol

Downstream raw materials:

3-tert-butyl-5-chloro-2-hydroxy-6-methyl-benzaldehyde

Refernces

• 1、 -. "2- ( 2 -HYDROXYPHENYL) -QUINAZOLIN-4-ONES USEFUL FOR TREATING OBESITY AND DIABETES". Page/Page column 14. . Retrieved 2010/10/19.
• 2、 -. "NOVEL 2-(2-HYDROXYPHENYL) BENZOTHIADIAZINES USEFUL FOR TREATING OBESITY AND DIABETES". Page/Page column 36; 38-39. . Retrieved 2008/12/05.