3-(4-Chlorophenylthio)Butyric Acid

Base Information

• Chemical Name: 3-(4-Chlorophenylthio)Butyric Acid
• CAS No.: 90919-34-9
• Molecular Formula: C₁₀H₁₁ClO₂S
• Molecular Weight: 230.715
• Hs Code.: 2930909090
• European Community (EC) Number: 677-321-3
• DSSTox Substance ID: DTXSID40405434
• Nikkaji Number: J1.896.021D
• Mol file: 90919-34-9.mol

Synonyms:3-(4-Chlorophenylthio)Butyric Acid;90919-34-9;3-(4-chlorophenyl)sulfanylbutanoic Acid;3-((4-Chlorophenyl)thio)butanoic acid;DTXSID40405434;DSCJEDOCSCNYAI-UHFFFAOYSA-N;3 (4-Chlorophenylthio)butyric acid;MFCD00052470;3-((4-Chlorophenyl)thio)butanoicacid;AKOS009158332;3-[(4-chlorophenyl)sulfanyl]butanoic acid;FT-0613660

Chemical Property of 3-(4-Chlorophenylthio)Butyric Acid

Chemical Property:

• Vapor Pressure: 2.9E-06mmHg at 25°C
• Boiling Point: 374.2°Cat760mmHg
• Flash Point: 180.1°C
• PSA: 62.60000
• Density: 1.3g/cm³
• LogP: 3.29530
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 230.0168285
• Heavy Atom Count: 14
• Complexity: 191

Purity/Quality:

99% ^*data from raw suppliers

3-(4-Chlorophenylthio)butyricAcid ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 23-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)O)SC1=CC=C(C=C1)Cl

Technology Process of 3-(4-Chlorophenylthio)Butyric Acid

There total 3 articles about 3-(4-Chlorophenylthio)Butyric 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:

(E)-but-2-enoic acid (107-93-7) + p-Chlorothiophenol (106-54-7) → 3-(4-chlorophenylthio)butanoic acid (90919-34-9)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1016/j.bmc.2004.10.056

Reference yield:

2-butenoic acid (3724-65-0) + p-Chlorothiophenol (106-54-7) → 3-(4-chlorophenylthio)butanoic acid (90919-34-9)

Guidance literature:

With triethylamine;

DOI:10.1021/jo01030a060

Reference yield:

4-methyloxetan-2-one (3068-88-0,32082-74-9,36536-46-6,65058-82-4) + p-Chlorothiophenol (106-54-7) → 3-(4-chlorophenylthio)butanoic acid (90919-34-9)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1.) THF, 2.) reflux, 2 h;

DOI:10.1016/S0040-4020(01)80335-5

upstream raw materials:

2-butenoic acid

p-Chlorothiophenol

4-methyloxetan-2-one

(E)-but-2-enoic acid

Downstream raw materials:

6-chloro-2-methyl-1-thiochroman-4-one

3-(p-chlorophenylsulfonyl)butanoic acid

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