Acetic acid, [(4-chloro-2-methylphenyl)thio]-

Base Information

• Chemical Name: Acetic acid, [(4-chloro-2-methylphenyl)thio]-
• CAS No.: 94-76-8
• Molecular Formula: C9H9 Cl O2 S
• Molecular Weight: 216.688
• European Community (EC) Number: 202-362-7
• UNII: I66W18916F
• DSSTox Substance ID: DTXSID1059109
• Nikkaji Number: J21.588K
• Wikidata: Q27280502
• Mol file: 94-76-8.mol

Synonyms:Red 3B Acid;94-76-8;Chlorotolylthioglycolic acid;(4-Chloro-o-tolylmercapto)acetic acid;Acetic acid, [(4-chloro-2-methylphenyl)thio]-;((4-Chloro-o-tolyl)thio)acetic acid;4-Chloro-2-methylphenylthioglycolic acid;Acetic acid, ((4-chloro-o-tolyl)thio)-;HSDB 2671;((4-Chloro-2-methylphenyl)thio)acetic acid;(4-Chloro-2-methylbenzenemercapto)acetic acid;EINECS 202-362-7;2-(4-chloro-2-methylphenyl)sulfanylacetic acid;Acetic acid, ((4-chloro-2-methylphenyl)thio)-;Acetic acid, 2-((4-chloro-2-methylphenyl)thio)-;4-CHLORO-O-TOLYLTHIOACETIC ACID;BRN 2526465;AI3-26885;UNII-I66W18916F;I66W18916F;C9H9ClO2S;[(4-CHLORO-2-METHYLPHENYL)THIO]ACETIC ACID;4-06-00-02030 (Beilstein Handbook Reference);Red-3B Acid;DTXSID1059109;SCHEMBL10778996;[(4-chlor-2-methylphenyl)thio]eddikesyre;Acetic acid, ((4-chloro-o-tolyl)thio)-,;[(4-chloro-2-methylphenyl)sulfanyl]acetic acid;4-CHLORO-O-TOLYLTHIOACETIC ACID [HSDB];2-(4-chloro-2-methyl-phenyl)sulfanylacetic acid;Q27280502;ACETIC ACID,2-[(4-CHLORO-2-METHYLPHENYL)THIO]-;Acetic acid, ((4-chloro-o-tolyl)thio)-, (6CI,7CI,8CI)

Chemical Property of Acetic acid, [(4-chloro-2-methylphenyl)thio]-

Chemical Property:

• Vapor Pressure: 1.77E-05mmHg at 25°C
• Boiling Point: 349.4°Cat760mmHg
• Flash Point: 165.1°C
• PSA: 62.60000
• Density: 1.36g/cm³
• LogP: 2.82510
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 216.0011784
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: CC1=C(C=CC(=C1)Cl)SCC(=O)O

Technology Process of Acetic acid, [(4-chloro-2-methylphenyl)thio]-

There total 7 articles about Acetic acid, [(4-chloro-2-methylphenyl)thio]- 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: 59.4%

4-chloro-2-methylthiophenol (17178-01-7) + chloroacetic acid (79-11-8) → (4-chloro-2-methyl-phenylsulfanyl)-acetic acid (94-76-8)

Guidance literature:

With sodium thiophenolate; sodium hydroxide; for 5h;

DOI:10.1515/znb-2018-0128

Reference yield:

[(2-Methylphenyl)sulfanyl]acetic acid (18619-15-3) → (4-chloro-2-methyl-phenylsulfanyl)-acetic acid (94-76-8)

Guidance literature:

With sulfuryl dichloride; antimonypentachloride; In chlorobenzene;

DOI:10.1021/jo01059a081

Reference yield:

→ (4-chloro-2-methyl-phenylsulfanyl)-acetic acid (94-76-8)

Guidance literature:

With copper(l) chloride; at 80 ℃;

upstream raw materials:

4-chloro-2-methylthiophenol

chloroacetic acid

[(2-Methylphenyl)sulfanyl]acetic acid

potassium ethyl xanthogenate

Downstream raw materials:

4-chloro-2-methylthiophenol

5,5'-dichloro-7,7'-dimethyl-[2,2']bi[benzo[b]thiophenylidene]-3,3'-dione

Refernces