2-(4-Hydroxyphenyl)sulfanylacetic acid

Base Information

• Chemical Name: 2-(4-Hydroxyphenyl)sulfanylacetic acid
• CAS No.: 42580-38-1
• Molecular Formula: C8H8O3S
• Molecular Weight: 184.216
• Hs Code.: 2930909090
• NSC Number: 125981
• DSSTox Substance ID: DTXSID50866113
• Nikkaji Number: J1.986.812E
• ChEMBL ID: CHEMBL552992
• Mol file: 42580-38-1.mol

Synonyms:42580-38-1;2-(4-hydroxyphenyl)sulfanylacetic acid;2-[(4-hydroxyphenyl)sulfanyl]acetic acid;2-((4-Hydroxyphenyl)thio)acetic acid;[(4-hydroxyphenyl)sulfanyl]acetic acid;NSC125981;SCHEMBL991241;CHEMBL552992;DTXSID50866113;2-((4-Hydroxyphenyl)thio)aceticacid;AKOS010261688;AT20930;NSC-125981;CS-0308042;FT-0710793;EN300-105862;Z733878444

Chemical Property of 2-(4-Hydroxyphenyl)sulfanylacetic acid

Chemical Property:

• Vapor Pressure: 5.66E-07mmHg at 25°C
• Melting Point: 144.7-145 °C
• Refractive Index: 1.653
• Boiling Point: 395.8°Cat760mmHg
• PKA: 3.53±0.10(Predicted)
• Flash Point: 193.1°C
• PSA: 82.83000
• Density: 1.42g/cm³
• LogP: 1.56890
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 184.01941529
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

98%min ^*data from raw suppliers

2-(4-Hydroxyphenyl)sulfanylaceticacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1O)SCC(=O)O

Technology Process of 2-(4-Hydroxyphenyl)sulfanylacetic acid

There total 9 articles about 2-(4-Hydroxyphenyl)sulfanylacetic 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: 87.0%

4-sulfanylphenol (637-89-8) + bromoacetic acid (79-08-3) → 2-(4-hydroxyphenylthio)acetic acid (42580-38-1)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; for 20h;

DOI:10.1016/j.tet.2003.10.070

Reference yield: 56.0%

(4-methoxy-phenylsulfanyl)-acetic acid ethyl ester (28743-98-8) → 2-(4-hydroxyphenylthio)acetic acid (42580-38-1)

Guidance literature:

With hydrogen bromide; In acetic acid; for 0.416667h; Heating;

DOI:10.1016/S0223-5234(99)00123-3

Reference yield:

(4-Hydroxy-phenylsulfanyl)-acetic acid ethyl ester (30519-00-7) → 2-(4-hydroxyphenylthio)acetic acid (42580-38-1)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran;

DOI:10.1016/j.molstruc.2020.129173

upstream raw materials:

p-diazophenol

(4-methoxy-phenylsulfanyl)-acetic acid ethyl ester

4-sulfanylphenol

bromoacetic acid

Downstream raw materials:

4-(5-chloro-benzothiazol-2-ylmethylsulfanyl)-phenol

2-[(4-hydroxyphenyl)thio]-N-(phenylmethyl)-acetamide

2-[[4-[[4-[(4-fluorophenyl)amino]-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl]oxy]phenyl]thio]-N-(phenylmethyl)-acetamide

C₈H₆O₄S

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