Methyl 4-(sulfanylmethyl)benzoate

Base Information

• Chemical Name: Methyl 4-(sulfanylmethyl)benzoate
• CAS No.: 102203-61-2
• Molecular Formula: C9H10O2S
• Molecular Weight: 182.243
• DSSTox Substance ID: DTXSID40543249
• Nikkaji Number: J3.349.539K
• Wikidata: Q82420085
• Mol file: 102203-61-2.mol

Synonyms:102203-61-2;Methyl 4-(sulfanylmethyl)benzoate;SCHEMBL2732308;Methyl4-(sulfanylmethyl)benzoate;DTXSID40543249;AKOS009140582;EN300-28637

Chemical Property of Methyl 4-(sulfanylmethyl)benzoate

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.04015073
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)CS

Technology Process of Methyl 4-(sulfanylmethyl)benzoate

There total 11 articles about Methyl 4-(sulfanylmethyl)benzoate 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:

4-methoxyformylbenzyl thioacetate (209688-43-7) → 4-Methoxycarbonylphenylmethanethiol (102203-61-2)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; water; for 0.5h; Cooling with ice;

DOI:10.1246/bcsj.20130261

Reference yield:

C19H22O5S → 4-Methoxycarbonylphenylmethanethiol (102203-61-2)

Guidance literature:

With thiourea; trifluoroacetic acid; In toluene; at 20 ℃;

DOI:10.1055/s-2007-984524

Reference yield:

Methyl 4-(bromomethyl)benzoate (2417-72-3) → 4-Methoxycarbonylphenylmethanethiol (102203-61-2)

Guidance literature:

Multi-step reaction with 3 steps

1: acetone / Ambient temperature

2: 10percent NaOH / H₂O / 2 h / Heating

3: HCl / 12 h / Ambient temperature

With hydrogenchloride; sodium hydroxide; In water; acetone;

DOI:10.1021/jm00046a017

upstream raw materials:

methanol

4-mercaptomethylbenzoic acid

Methyl 4-(bromomethyl)benzoate

thioacetic acid S-(4-carboxybenzyl) ester

Downstream raw materials:

4-(3,5-Di-tert-butyl-benzylsulfanylmethyl)-benzoic acid methyl ester

4-{4-[(E)-2-(3,5-Di-tert-butyl-phenyl)-vinyl]-benzylsulfanylmethyl}-benzoic acid methyl ester

4-[4-((E)-2-{4-[(E)-2-(3,5-Di-tert-butyl-phenyl)-vinyl]-phenyl}-vinyl)-benzylsulfanylmethyl]-benzoic acid methyl ester

4-methyl-benzoic acid methyl ester