2,6-Di-tert-butyl-4-chlorophenol

Base Information

• Chemical Name: 2,6-Di-tert-butyl-4-chlorophenol
• CAS No.: 4096-72-4
• Molecular Formula: C14H21 Cl O
• Molecular Weight: 240.773
• Hs Code.: 2908199090
• European Community (EC) Number: 223-851-1
• UNII: 1Q5NLT427A
• DSSTox Substance ID: DTXSID40193965
• Nikkaji Number: J224.901D
• Wikidata: Q27252742
• Mol file: 4096-72-4.mol

Synonyms:2,6-Di-tert-butyl-4-chlorophenol;4096-72-4;2,6-Ditert-butyl-4-chlorophenol;Phenol, 4-chloro-2,6-bis(1,1-dimethylethyl)-;UNII-1Q5NLT427A;1Q5NLT427A;EINECS 223-851-1;Phenol, 2,6-di-tert-butyl-4-chloro-;C14H21ClO;SCHEMBL47579;4-chloro-2,6-di-t-butylphenol;DTXSID40193965;2,6-Ditert-butyl-4-chlorophenol #;STL575127;AKOS024329106;AS-60820;4-CHLORO-2,6-DI-TERT-BUTYLPHENOL;CS-0364995;FT-0703673;2,6-Bis(1,1-dimethylethyl)-4-chloro-phenol;D93460;5-CHLORO,1,3-DITERT.BUTYL,2-HYDROXY-BENZENE;Q27252742

Chemical Property of 2,6-Di-tert-butyl-4-chlorophenol

Chemical Property:

• Vapor Pressure: 0.00598mmHg at 25°C
• Boiling Point: 264.3°Cat760mmHg
• Flash Point: 113.6°C
• PSA: 20.23000
• Density: 1.032g/cm³
• LogP: 4.64060
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 240.1280930
• Heavy Atom Count: 16
• Complexity: 212

Purity/Quality:

99%, ^*data from raw suppliers

2,6-DI-TERT-BUTYL-4-CHLOROPHENOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)Cl

Technology Process of 2,6-Di-tert-butyl-4-chlorophenol

There total 9 articles about 2,6-Di-tert-butyl-4-chlorophenol 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: 92.0%

2,6-di-tert-butylphenol (128-39-2) → 4-chloro-2,6-di-tert-butylphenol (4096-72-4)

Guidance literature:

With sodium hypochlorite; acetic acid; In water; at 20 ℃; for 1h;

DOI:10.1007/BF00952950

Reference yield: 89.0%

tertiary butyl chloride (507-20-0) + 4-chloro-phenol (106-48-9,82344-39-6) → 4-chloro-2,6-di-tert-butylphenol (4096-72-4)

Guidance literature:

With lithium perchlorate; for 0.75h; Heating;

Reference yield: 30.0%

2,6-Di-tert-butyl-4,6-dichloro-cyclohexa-2,4-dienone (26330-93-8) → 4-chloro-2,6-di-tert-butylphenol (4096-72-4) + 2-(tert-butyl)-4,6-dichlorophenol (13395-86-3)

Guidance literature:

With α-picoline; phenol; at 110 ℃; for 2h;

DOI:10.1246/bcsj.57.416

upstream raw materials:

2,6-di-tert-butylphenol

tertiary butyl chloride

4-chloro-phenol

tert-butyl alcohol

Downstream raw materials:

2,4-di-tert-Butylphenol

2,6-Di-tert-butyl-1,4-benzoquinone

3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone

1,5,1',5'-tetra-tert-butyl-3,3'-dichloro-[3,3']bicyclohexa-1,4-dienyl-6,6'-dione

Refernces

• 1、 Bandgar,Uppalla,Sadavarte. "Synthesis of 2,5- and 2,6-di-t-butyl-4-halo- or -4-methoxy-phenols using silica, lithium perchlorate and lithium bromide as neutral catalysts". . p. 582 - 583. Retrieved 2007/10/03.
• 2、 Smith, John R. Lindsay,McKeer, Linda C.,Taylor, Jonathan M.. "Highly Selective Aromatic Chlorinations. Part 2. The Chlorination of Substituted Phenols, Anisoles, Anilines, and Related Compounds with N-Chloroamines in Acidic Solution". . p. 385 - 392. Retrieved 2007/10/02.