Acetic acid, [(2,5-dimethylphenyl)thio]-

Base Information

• Chemical Name: Acetic acid, [(2,5-dimethylphenyl)thio]-
• CAS No.: 15310-87-9
• Molecular Formula: C10H12 O2 S
• Molecular Weight: 196.27
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID8065876
• Nikkaji Number: J25.207G
• Wikidata: Q81992478
• Mol file: 15310-87-9.mol

Synonyms:15310-87-9;2-(2,5-dimethylphenyl)sulfanylacetic acid;(2,5-Dimethyl-phenylsulfanyl)-acetic acid;2-[(2,5-dimethylphenyl)sulfanyl]acetic acid;Acetic acid, [(2,5-dimethylphenyl)thio]-;2-((2,5-dimethylphenyl)thio)acetic acid;(2,5-Dimethyl-phenylsulfanyl)acetic acid;Acetic acid, ((2,5-dimethylphenyl)thio)-;Acetic acid, 2-((2,5-dimethylphenyl)thio)-;[(2,5-dimethylphenyl)sulfanyl]acetic acid;IFLab1_000165;(2,5-Xylylthio)acetic acid;SCHEMBL4413652;DTXSID8065876;HMS1412H11;MFCD00727950;AKOS000114504;2-(2,5-dimethylphenylthio)acetic acid;AT20939;(2,5-Dimethylphenylsulfanyl)acetic acid;IDI1_008384;2-((2,5-dimethylphenyl)thio)aceticacid;(2,5-Dimethyl-phenvlsulfanvl)-acetic acid;CS-0307430;FT-0694144;EN300-00008;(2,5-DIMETHYL-PHENYLSULFANYL)-ACETICACID;AS-871/40002247;Z55903768;F0020-1756

Chemical Property of Acetic acid, [(2,5-dimethylphenyl)thio]-

Chemical Property:

• Vapor Pressure: 0.000124mmHg at 25°C
• Melting Point: 71-72 °C(Solv: hexane (110-54-3))
• Boiling Point: 321.4°Cat760mmHg
• PKA: 3.79±0.10(Predicted)
• Flash Point: 148.2°C
• PSA: 62.60000
• Density: 1.19g/cm³
• LogP: 2.48010
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 196.05580079
• Heavy Atom Count: 13
• Complexity: 182

Purity/Quality:

95% ^*data from raw suppliers

(2,5-DIMETHYL-PHENYLSULFANYL)-ACETIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C)SCC(=O)O

Technology Process of Acetic acid, [(2,5-dimethylphenyl)thio]-

There total 4 articles about Acetic acid, [(2,5-dimethylphenyl)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: 88.0%

2,5-dimethylthiophenol (4001-61-0) + ethyl bromoacetate (105-36-2) → (2,5-dimethyl-phenylsulfanyl)-acetic acid (15310-87-9)

Guidance literature:

2,5-dimethylthiophenol; ethyl bromoacetate; With potassium hydroxide; In ethanol; for 18h;

With ethanol; water; for 18h;

With hydrogenchloride; water; at 4 ℃; for 18h; pH=1;

Reference yield:

2,5-dimethylthiophenol (4001-61-0) + chloroacetic acid (79-11-8) → (2,5-dimethyl-phenylsulfanyl)-acetic acid (15310-87-9)

Guidance literature:

With alkaline solution; at 70 - 80 ℃;

Reference yield:

2,5-dimethylbenzenesulfonyl chloride (19040-62-1) → (2,5-dimethyl-phenylsulfanyl)-acetic acid (15310-87-9)

Guidance literature:

Multi-step reaction with 2 steps

1: water; zinc; benzene / 60 - 70 °C

2: alkaline solution / 70 - 80 °C

With alkaline solution; water; zinc; benzene;

upstream raw materials:

2,5-dimethylthiophenol

chloroacetic acid

ethyl bromoacetate

2,5-dimethylbenzenesulfonyl chloride

Downstream raw materials:

(4-chloro-2,5-dimethyl-phenylsulfanyl)-acetic acid