[(2,5-Dichlorophenyl)thio]acetic acid

Base Information

• Chemical Name: [(2,5-Dichlorophenyl)thio]acetic acid
• CAS No.: 6274-27-7
• Molecular Formula: C8H6 Cl2 O2 S
• Molecular Weight: 237.106
• Hs Code.: 2930909090
• European Community (EC) Number: 228-468-3
• NSC Number: 36971
• DSSTox Substance ID: DTXSID3064194
• Nikkaji Number: J25.202F
• Wikidata: Q81991330
• Mol file: 6274-27-7.mol

Synonyms:6274-27-7;2,5-Dichlorophenylthioglycolic acid;[(2,5-Dichlorophenyl)thio]acetic acid;((2,5-Dichlorophenyl)thio)acetic acid;2-[(2,5-dichlorophenyl)sulfanyl]acetic acid;2-(2,5-dichlorophenyl)sulfanylacetic acid;2,5-Dichlorophenylthioglycol acid;EINECS 228-468-3;NSC 36971;BRN 1969006;Acetic acid, ((2,5-dichlorophenyl)thio)-;Acetic acid, [(2,5-dichlorophenyl)thio]-;2-(2,5-dichlorophenylthio)acetic acid;Cambridge id 5212001;CBDivE_007578;SCHEMBL4273513;DTXSID3064194;HMS1578K13;NSC36971;(2,5-Dichlorophenyl)thioacetic acid;Acetic acid,5-dichlorophenyl)thio]-;MFCD00044041;NSC-36971;AKOS001031820;NCGC00319267-01;TS-03324;(2.5-dichloro-phenylsulfanyl)-acetic acid;[(2,5-Dichlorophenyl)sulfanyl]acetic acid;CS-0218068;D1146;[(2,5-Dichlorophenyl)sulfanyl]acetic acid #;Acetic acid, 2-((2,5-dichlorophenyl)thio)-;EN300-00009;D89795;AB00075335-01;AB00075335-03;2-06-00-00299 (Beilstein Handbook Reference);W-110098;Z55903787

Chemical Property of [(2,5-Dichlorophenyl)thio]acetic acid

Chemical Property:

• Melting Point: 129°C
• Boiling Point: 356.1oC at 760 mmHg
• Flash Point: 169.2oC
• PSA: 62.60000
• Density: 1.53g/cm3
• LogP: 3.17010
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Alcohol
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 235.9465560
• Heavy Atom Count: 13
• Complexity: 189

Purity/Quality:

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

2,5-Dichlorophenylthioglycolic Acid >98.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)SCC(=O)O)Cl

Technology Process of [(2,5-Dichlorophenyl)thio]acetic acid

There total 7 articles about [(2,5-Dichlorophenyl)thio]acetic acid 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: 95.0%

2,5-dichlorbenzenethiol (5858-18-4) + bromoacetic acid (79-08-3) → [(2,5-dichlorophenyl)thio]acetic acid (6274-27-7)

Guidance literature:

With sodium hydroxide; at 100 ℃; for 1h;

DOI:10.1016/S0040-4020(00)00418-X

Reference yield: 54.0%

2,5-dichloroaniline hydrochloride (33663-41-1) + mercaptoacetic acid (68-11-1) → [(2,5-dichlorophenyl)thio]acetic acid (6274-27-7)

Guidance literature:

2,5-dichloroaniline hydrochloride; With sodium nitrite; at 10 ℃; for 1h;

mercaptoacetic acid; With hydrogenchloride; copper(II) sulfate; at 20 - 50 ℃;

DOI:10.1016/S0040-4020(00)00418-X

Reference yield:

para-dichlorobenzene (106-46-7,84348-21-0) → [(2,5-dichlorophenyl)thio]acetic acid (6274-27-7)

Guidance literature:

Multi-step reaction with 3 steps

1: chlorosulfonic acid / 120 °C

2: zinc dust; sulfuric acid; acetone

3: KOH-solution

With chlorosulfonic acid; potassium hydroxide; sulfuric acid; acetone; zinc;

upstream raw materials:

2,5-dichlorbenzenethiol

chloroacetic acid

bromoacetic acid

mercaptoacetic acid

Downstream raw materials:

(2,5-dichloro-phenylsulfanyl)-acetic acid amide

4,7,4',7'-tetrachloro-[2,2']bi[benzo[b]thiophenylidene]-3,3'-dione

(2,5-Dichloro-phenylsulfanyl)-acetic acid; compound with 2-[bis-(2-hydroxy-ethyl)-amino]-ethanol

(2,5-Dichloro-phenylsulfanyl)-acetyl chloride

Refernces

• 1、 Kim, Oak K.,Ueda, Yasutsugu,Mansuri, Muzammil M.,Russell, John W.,Bidwell, Valerie W.. "Synthesis and structure-activity relationship of C-3 benzoyloxymethyl cephalosporins exhibiting anti-MRSA activities". . p. 1945 - 1950. Retrieved 2007/10/03.