3-(3-Hydroxyphenyl)propanoic acid

Base Information

• Chemical Name: 3-(3-Hydroxyphenyl)propanoic acid
• CAS No.: 621-54-5
• Molecular Formula: C9H10O3
• Molecular Weight: 166.177
• Hs Code.: 29163990
• European Community (EC) Number: 210-692-8
• NSC Number: 39468,33135
• UNII: FJ68OF1P7C
• DSSTox Substance ID: DTXSID00211154
• Nikkaji Number: J59.910G
• Wikidata: Q10395558
• Metabolomics Workbench ID: 37226
• ChEMBL ID: CHEMBL134401
• Mol file: 621-54-5.mol

Synonyms:3-(3-hydroxyphenyl)propionate;3-(3-hydroxyphenyl)propionic acid;dihydro-3-coumaric acid;dihydro-3-coumaric acid, monosodium salt;dihydro-m-coumaric acid;m-hydroxyphenylpropionic acid

Chemical Property of 3-(3-Hydroxyphenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 1.23E-05mmHg at 25°C
• Melting Point: 111 °C
• Refractive Index: 1.58
• Boiling Point: 354.5 °C at 760 mmHg
• PKA: 4.68±0.10(Predicted)
• Flash Point: 182.4 °C
• PSA: 57.53000
• Density: 1.26 g/cm³
• LogP: 1.40940
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Soluble in chloroform and methanol.
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.062994177
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

98% ^*data from raw suppliers

3-(3-Hydroxyphenyl)propionic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
• Uses: 3-Hydroxyphenylpropionic Acid was found as an urinary metabolite of Procyanidins in pigs. 3-Hydroxyphenylpropionic Acid is also an intermediate in the synthesis of various organic synthetic products . 3-Hydroxyphenylpropionic acid acts as a urinary metabolite of procyanidins in pigs. It also serves as an intermediate in the preparation of various synthetic organic products. Further, it is used in the preparation of 3-(3-hydroxy-phenyl)-propionic acid methyl ester.

Technology Process of 3-(3-Hydroxyphenyl)propanoic acid

There total 30 articles about 3-(3-Hydroxyphenyl)propanoic 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: 100.0%

3-hydroxycinnamic acid (14755-02-3,588-30-7) → 3-(3-hydroxyphenyl)-propanoic acid (621-54-5)

Guidance literature:

With 5% Pd(II)/C(eggshell); hydrogen; In methanol; water; for 4h;

DOI:10.1039/c0ob00137f

Reference yield: 100.0%

3-hydroxy-trans-cinnamic acid (14755-02-3,588-30-7) → 3-(3-hydroxyphenyl)-propanoic acid (621-54-5)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate; at 20 ℃;

DOI:10.1016/S0040-4039(99)00212-9

Reference yield: 10.0%

p-Iodophenol (540-38-5) → 4,4'-Dihydroxybiphenyl (92-88-6) + 3-(3-hydroxyphenyl)-propanoic acid (621-54-5)

Guidance literature:

With potassium hydroxide; sodium 3-(diphenylphosphanyl)benzenesulfonate; palladium dichloride; In water; at 100 ℃; for 3h;

upstream raw materials:

3-hydroxy-trans-cinnamic acid

3-hydroxycinnamic acid

3,4-methylenedioxy-trans-cinnamic acid

3-(2-Carboxy-3-methoxyphenyl)-propionsaeure

Downstream raw materials:

3-ethoxydihydrocinnamic acid

3-(3-(benzyloxy)phenyl)propanoic acid

3-(3-Hydroxy-phenyl)-propionic acid 2,5-dioxo-pyrrolidin-1-yl ester

benzyl 3-(3-hydroxyphenyl)propanoate