4-Mercaptohydrocinnamic Acid

Base Information

• Chemical Name: 4-Mercaptohydrocinnamic Acid
• CAS No.: 63545-55-1
• Molecular Formula: C9H10O2S
• Molecular Weight: 182.243
• Hs Code.: 2930909090
• European Community (EC) Number: 678-610-7
• DSSTox Substance ID: DTXSID60342211
• Nikkaji Number: J208.741C
• Wikidata: Q15726105
• Mol file: 63545-55-1.mol

Synonyms:4-Mercaptohydrocinnamic Acid;63545-55-1;3-(4-Sulfanylphenyl)propanoic acid;3-(4-Mercaptophenyl)propanoic acid;benzenepropanoic acid, 4-mercapto-;4-MERCAPTOPHENYLPROPIONIC ACID;3-(4-Mercaptophenyl)propionic Acid;4-MERCAPTOHYDROCINNAMICACID;p-Mercaptohydrocinnamic Acid;4-Mercaptodihydrocinnamic Acid;SCHEMBL1810140;YQWPHBFLHAJVCG-UHFFFAOYSA-;DTXSID60342211;3-(4-Mercaptophenyl)propanoicacid;3-(p-Mercaptophenyl)propionic acid;MFCD00060121;3-(4-Sulfanylphenyl)propanoic acid #;AKOS022641186;AS-61814;FT-0671100;M0917;T72748

Chemical Property of 4-Mercaptohydrocinnamic Acid

Chemical Property:

• Appearance/Colour: Yellow Powder
• Melting Point: 118°C
• Boiling Point: 345.1 °C at 760 mmHg
• PKA: 4.62±0.10(Predicted)
• Flash Point: 162.5 °C
• PSA: 76.10000
• Density: 1.248g/cm³
• LogP: 1.99250
• Storage Temp.: -20°C Freezer
• Solubility.: soluble in Methanol
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.04015073
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Mercaptophenylpropionic acid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCC(=O)O)S
• Uses: 4-Mercaptobenzenepropanoic acid is a useful synthetic intermediate for the preparation of novel antiinflammatory agents

Technology Process of 4-Mercaptohydrocinnamic Acid

There total 2 articles about 4-Mercaptohydrocinnamic 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:

→ [3-(4-mercaptoethyl)]propanoic acid (63545-55-1)

Guidance literature:

With sulfuric acid; zinc;

DOI:10.1021/jo01084a652

Reference yield:

potassium ethyl xanthogenate (140-89-6) → [3-(4-mercaptoethyl)]propanoic acid (63545-55-1)

Guidance literature:

With hydrogenchloride; sodium acetate; Erwaermen des Reaktionsprodukts mit wss.-aethanol. KOH;

Reference yield: 86.0%

methanol (67-56-1) + [3-(4-mercaptoethyl)]propanoic acid (63545-55-1) → methyl-3-(4-mercaptolphenyl)propionate

Guidance literature:

With sulfuric acid; In water; for 3h; Reflux;

DOI:10.1021/jm101405t

upstream raw materials:

potassium ethyl xanthogenate

Downstream raw materials:

3-(4-carboxymethylsulfanyl-phenyl)-propionic acid

1,3-bis-[4-(2-carboxy-ethyl)-phenylsulfanyl]-propane

3-{4-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-ethylsulfanyl]-phenyl}-propionic acid

4-(2-monomethoxytrityloxyethylthio)dihydrocinnamic acid