2-(Carboxymethylsulfanyl)-2-phenylacetic acid

Base Information

• Chemical Name: 2-(Carboxymethylsulfanyl)-2-phenylacetic acid
• CAS No.: 13330-93-3
• Molecular Formula: C10H10O4S
• Molecular Weight: 226.249
• NSC Number: 109959
• DSSTox Substance ID: DTXSID40296581
• Mol file: 13330-93-3.mol

Synonyms:2-(carboxymethylsulfanyl)-2-phenylacetic acid;13330-93-3;2-(CARBOXYMETHYLSULFANYL)-2-PHENYL-ACETIC ACID;[(carboxymethyl)sulfanyl](phenyl)acetic acid;Benzeneaceticacid, a-[(carboxymethyl)thio]-;NSC109959;DTXSID40296581;NSC-109959;Benzeneaceticacid,a-[(carboxymethyl)thio]-

Chemical Property of 2-(Carboxymethylsulfanyl)-2-phenylacetic acid

Chemical Property:

• Vapor Pressure: 1.51E-07mmHg at 25°C
• Refractive Index: 1.623
• Boiling Point: 412.6 °C at 760 mmHg
• Flash Point: 203.4 °C
• PSA: 99.90000
• Density: 1.42g/cm³
• LogP: 1.63010
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 226.02997997
• Heavy Atom Count: 15
• Complexity: 236

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(Carboxymethylsulfanyl)-2-phenylacetic acid

There total 10 articles about 2-(Carboxymethylsulfanyl)-2-phenylacetic 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:

<α-Ethoxycarbonyl-benzylmercapto>-essigsaeure-ethylester (14618-72-5) → (+/-)-2-phenyl-2,2'-sulfanediyl-di-acetic acid (13330-93-3)

Guidance literature:

With potassium hydroxide; In ethanol;

Reference yield:

ethyl 2-phenyl-2-bromoacetate (2882-19-1,2216-90-2) → (+/-)-2-phenyl-2,2'-sulfanediyl-di-acetic acid (13330-93-3)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) NaOEt, EtOH, (ii) /BRN= 609731/

2: KOH / ethanol

With potassium hydroxide; In ethanol;

Reference yield:

ethyl 2-phenyl-2-sulfanylacetate (62754-88-5) → (+/-)-2-phenyl-2,2'-sulfanediyl-di-acetic acid (13330-93-3)

Guidance literature:

Multi-step reaction with 2 steps

1: NaOH / aq. ethanol

2: NaOH / aq. ethanol

With sodium hydroxide; In ethanol;

upstream raw materials:

2-bromophenylacetic acid

mercaptoacetic acid

<α-Ethoxycarbonyl-benzylmercapto>-essigsaeure-ethylester

Methyl thioglycolate

Downstream raw materials:

Bromomethyl-α-bromobenzylsulfon

Benzyl-α-brommethylsulfon

Dibromomethyl-α-bromobenzylsulfon