3-Benzoylpropionic acid

Base Information

• Chemical Name: 3-Benzoylpropionic acid
• CAS No.: 2051-95-8
• Molecular Formula: C10H10O3
• Molecular Weight: 178.188
• Hs Code.: 29183000
• European Community (EC) Number: 218-135-0
• NSC Number: 229040,51010,2092
• UNII: UV05GZ4D9Z
• DSSTox Substance ID: DTXSID4062149
• Nikkaji Number: J95.768B
• Wikidata: Q27133281
• Metabolomics Workbench ID: 63381
• ChEMBL ID: CHEMBL461681
• Mol file: 2051-95-8.mol

Synonyms:benzoylpropionic acid;beta-benzoylpropionic acid

Chemical Property of 3-Benzoylpropionic acid

Chemical Property:

• Appearance/Colour: white to cream crystalline powder
• Vapor Pressure: 8.39E-06mmHg at 25°C
• Melting Point: 114-117 °C(lit.)
• Refractive Index: 1.5370 (estimate)
• Boiling Point: 359.7 °C at 760 mmHg
• PKA: 4.53±0.17(Predicted)
• Flash Point: 185.6 °C
• PSA: 54.37000
• Density: 1.199 g/cm³
• LogP: 1.73410
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 192

Purity/Quality:

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

3-BenzoylpropanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36

MSDS Files:

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: C1=CC=C(C=C1)C(=O)CCC(=O)O
• Uses: 3-Benzoylpropionic acid is a carboxylate compound and can be used as a fungicide and an oligonucleotide synthesis reagent.

Technology Process of 3-Benzoylpropionic acid

There total 162 articles about 3-Benzoylpropionic 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%

Benzoylacrylic acid (17812-07-6) → succinylbenzene (2051-95-8)

Guidance literature:

With hydrogen; palladium; In methanol; at 20 ℃; for 2h;

DOI:10.1016/j.tet.2004.11.080

Reference yield: 99.6%

succinic acid anhydride (108-30-5) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → succinylbenzene (2051-95-8)

Guidance literature:

With aluminum (III) chloride; at 35 - 80 ℃; for 3h; Reagent/catalyst;

Reference yield: 97.0%

ethyl 3-benzoylpropanoate (6270-17-3) → succinylbenzene (2051-95-8)

Guidance literature:

ethyl 3-benzoylpropanoate; With sodium hydroxide; In methanol; at 20 ℃; for 3h;

With hydrogenchloride; In water;

DOI:10.1055/s-0034-1379504

upstream raw materials:

piperidine

malic acid

benzaldehyde

(2E)-but-2-enedioic acid

Downstream raw materials:

3-furfurylidene-5-phenyl-3H-furan-2-one

(E)-3-(4-methylbenzylidene)-5-phenylfuran-2(3H)-one

3-(m-nitrobenzylidene)-5-phenylfuran-2(3H)-one

3-(p-nitrobenzylidene)-5-phenylfuran-2(3H)-one

Refernces

• 1、 Yoshisato et al.. "-". . p. 1500. Retrieved 1969.
• 2、 Ali, Yakub,Alam, Mohammad Sarwar,Hamid, Hinna,Husain, Asif,Dhulap, Abhijeet,Bano, Sameena,Kharbanda, Chetna,Nazreen, Syed,Haider, Saqlain. "Design and synthesis of butenolide-based amide derivatives as anti-inflammatory agents". . p. 3775 - 3784. Retrieved 2015.
• 3、 Srinivas,Haricharan Raju,Acharyulu, Palle V. R.. "A simple procedure for the isolation of γ-oxobenzenebutanoic acid derivatives: Application to the synthesis of fenbufen". . p. 291 - 292. Retrieved 2004.
• 4、 Yogananth,Mansoor, S. Sheik. "Kinetic and thermodynamic study for the oxidation of 4-oxo-4-phenyl butanoic acid by tripropylammonium fluorochromate in aqueous acetic acid medium". . p. 17 - 23. Retrieved 2015.
• 5、 Abdelbaset, Mahmoud S.,Abdelrahman, Mostafa H.,Bukhari, Syed Nasir Abbas,Gouda, Ahmed M.,Youssif, Bahaa G.M.,Abdel-Aziz, Mohamed,Abuo-Rahma, Gamal El-Din A.. "Design, synthesis, and biological evaluation of new series of pyrrol-2(3H)-one and pyridazin-3(2H)-one derivatives as tubulin polymerization inhibitors". . . Retrieved 2020/12/21.
• 6、 Santra, Sourav K.,Szpilman, Alex M.. "Visible-Spectrum Solar-Light-Mediated Benzylic C-H Oxygenation Using 9,10-Dibromoanthracene As an Initiator". . p. 1164 - 1171. Retrieved 2020/12/23.