3-Methoxy-phenylthioacetic acid

Base Information

• Chemical Name: 3-Methoxy-phenylthioacetic acid
• CAS No.: 3996-32-5
• Molecular Formula: C9H10O3S
• Molecular Weight: 198.243
• Hs Code.: 2930909090
• European Community (EC) Number: 877-952-6
• DSSTox Substance ID: DTXSID00356155
• Nikkaji Number: J324.979D
• Wikidata: Q82135361
• Mol file: 3996-32-5.mol

Synonyms:3996-32-5;3-methoxy-phenylthioacetic acid;2-[(3-methoxyphenyl)sulfanyl]acetic acid;2-(3-methoxyphenyl)sulfanylacetic acid;2-((3-Methoxyphenyl)thio)acetic acid;(3-Methoxy-phenylsulfanyl)-acetic acid;[(3-methoxyphenyl)thio]acetic acid;[(3-methoxyphenyl)sulfanyl]acetic acid;acetic acid, 2-[(3-methoxyphenyl)thio]-;AN-967/25120027;3-Methoxyphenylthioacetic acid;SCHEMBL10222071;DTXSID00356155;LMSQEBMMWJHLQK-UHFFFAOYSA-N;2-((3-Methoxyphenyl)thio)aceticacid;MFCD03426971;AKOS000141218;AM100771;BS-37807;EN300-43625;E84000;Z239812082

Chemical Property of 3-Methoxy-phenylthioacetic acid

Chemical Property:

• Vapor Pressure: 1.53E-05mmHg at 25°C
• PSA: 71.83000
• LogP: 1.87190
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 198.03506535
• Heavy Atom Count: 13
• Complexity: 172

Purity/Quality:

98%Min ^*data from raw suppliers

(3-Methoxy-phenylsulfanyl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC(=CC=C1)SCC(=O)O

Technology Process of 3-Methoxy-phenylthioacetic acid

There total 6 articles about 3-Methoxy-phenylthioacetic 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:

C9H10O3S*C5H5N*Br3H → [(3-methoxyphenyl)sulfanyl]acetic acid (3996-32-5) + pyridinium hydrobromide perbromide (39416-48-3)

Guidance literature:

In water; acetic acid; at 19.9 - 44.9 ℃; Equilibrium constant;

DOI:10.1002/poc.610080607

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + 1-methoxy-3-methylsulfanyl-benzene (2388-74-1) → [(3-methoxyphenyl)sulfanyl]acetic acid (3996-32-5) + 2-methoxy-6-(methylthio)benzoic acid (63635-22-3) + 2-methoxy-4-(methylsulfanyl)benzoic acid (72856-73-6) + 4-methoxy-2-(methylthio)benzoic acid (72856-74-7)

Guidance literature:

With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; Product distribution; also without TMEDA;

Reference yield:

3-methoxybenzenethiol (15570-12-4) + sodium monochloroacetic acid (3926-62-3) → [(3-methoxyphenyl)sulfanyl]acetic acid (3996-32-5)

Guidance literature:

3-methoxybenzenethiol; With sodium hydroxide; In water;

sodium monochloroacetic acid; In water; at 20 ℃; for 4h; Reflux;

With hydrogenchloride; In water; at 20 ℃; pH=2;

DOI:10.1016/j.bmc.2012.05.048

upstream raw materials:

3-methoxybenzenethiol

chloroacetic acid

carbon dioxide

1-methoxy-3-methylsulfanyl-benzene

Downstream raw materials:

methyl 2-((3-methoxyphenyl)thio)acetate

3-methoxybenzenethiol

(3-Methoxy-phenylsulfanyl)-acetyl chloride

8-{[(3-methoxyphenyl)sulfanyl]methyl}caffeine

Refernces

• 1、 -. "Preparation method of selective estrogen receptor degradation agent and intermediate thereof". . . Retrieved 2020/09/20.
• 2、 Ji, Qinggang,Gao, Jie,Wang, Junbo,Yang, Chunhao,Hui, Xin,Yan, Xueming,Wu, Xihan,Xie, Yuyuan,Wang, Ming-Wei. "Benzothieno[3,2-b]indole derivatives as potent selective estrogen receptor modulators". . p. 2891 - 2893. Retrieved 2007/10/03.