CHLOROXYLENOL RELATED COMPOUND A (25 MG) (2- CHLORO-3,5-DIMETHYLPHENOL)

Base Information

• Chemical Name: CHLOROXYLENOL RELATED COMPOUND A (25 MG) (2- CHLORO-3,5-DIMETHYLPHENOL)
• CAS No.: 5538-41-0
• Molecular Formula: C8H9 Cl O
• Molecular Weight: 156.612
• Hs Code.: 2908199090
• European Community (EC) Number: 226-898-6
• UNII: AM323UDG3U
• DSSTox Substance ID: DTXSID5063946
• Nikkaji Number: J141.571I
• Wikidata: Q72449548
• Mol file: 5538-41-0.mol

Synonyms:3,5-Xylenol,2-chloro- (7CI,8CI); 2-Chloro-3,5-dimethylphenol; 2-Chloro-3,5-xylenol

Chemical Property of CHLOROXYLENOL RELATED COMPOUND A (25 MG) (2- CHLORO-3,5-DIMETHYLPHENOL)

Chemical Property:

• Vapor Pressure: 0.0431mmHg at 25°C
• Melting Point: 115-116℃
• Boiling Point: 230.6°Cat760mmHg
• PKA: 8.72±0.15(Predicted)
• Flash Point: 93.3°C
• PSA: 20.23000
• Density: 1.183g/cm³
• LogP: 2.66240
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 156.0341926
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

99.9% ^*data from raw suppliers

2-Chloro-3,5-dimethylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)O)Cl)C
• Uses: 2-Chloro-3,5-dimethylphenol is an impurity in the synthesis of Chloroxylenol (C427950) an antiseptic and germicide. Chloroxylenol is used for mildew prevention. Chloroxylenol is also an antibacterial; antiseptic (topical and urinary).

Technology Process of CHLOROXYLENOL RELATED COMPOUND A (25 MG) (2- CHLORO-3,5-DIMETHYLPHENOL)

There total 4 articles about CHLOROXYLENOL RELATED COMPOUND A (25 MG) (2- CHLORO-3,5-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:

3,5-Dimethylphenol (108-68-9,50356-23-5) → 4-Chloro-3,5-dimethylphenol (88-04-0) + 2,4-dichloro-3,5-dimethylphenol (133-53-9) + o-chloro-m-xylenol (5538-41-0)

Guidance literature:

With iron(III) chloride; sulfuryl dichloride; 1,3-bis(methylthio)propane; In dichloromethane; at 20 ℃; for 4h; Reagent/catalyst; regioselective reaction;

DOI:10.1080/17415993.2018.1493111

Reference yield:

3,5-Dimethylphenol (108-68-9,50356-23-5) → 4-Chloro-3,5-dimethylphenol (88-04-0) + o-chloro-m-xylenol (5538-41-0)

Guidance literature:

With sulfuryl dichloride; chloroform;

Reference yield:

chloroform (67-66-3,8013-54-5) + 3,5-Dimethylphenol (108-68-9,50356-23-5) → 4-Chloro-3,5-dimethylphenol (88-04-0) + o-chloro-m-xylenol (5538-41-0)

Guidance literature:

upstream raw materials:

3,5-Dimethylphenol

chloroform

Downstream raw materials:

3-chloro-2-hydroxy-4,6-dimethyl-benzyl alcohol

2-Chloro-1-methoxy-3,5-dimethyl-benzene

4-(3-Chlor-4-methoxy-2,6-dimethylphenyl)-2-butanon

3-Chlor-2,6-dimethyl-4-methoxybenzylchlorid

Refernces

• 1、 Smith, Keith,Williams, Des,El-Hiti, Gamal A.. "Regioselective chlorination of phenols in the presence of tetrahydrothiopyran derivatives". . p. 529 - 538. Retrieved 2019/06/13.
• 2、 Smith, Keith,Al-Zuhairi, Ali J.,Elliott, Mark. C.,El-Hiti, Gamal A.. "Regioselective synthesis of important chlorophenols in the presence of methylthioalkanes with remote SMe, OMe or OH substituents". . p. 607 - 621. Retrieved 2018/07/13.