3-(4-Bromobenzoyl)propionic acid

Base Information

• Chemical Name: 3-(4-Bromobenzoyl)propionic acid
• CAS No.: 6340-79-0
• Molecular Formula: C10H9BrO3
• Molecular Weight: 257.084
• Hs Code.: 29183000
• European Community (EC) Number: 228-732-8
• NSC Number: 51068
• DSSTox Substance ID: DTXSID70212815
• Nikkaji Number: J206.943A
• Wikidata: Q72451884
• ChEMBL ID: CHEMBL510918
• Mol file: 6340-79-0.mol

Synonyms:3-(4-Bromobenzoyl)propionic acid;6340-79-0;4-(4-Bromophenyl)-4-oxobutanoic acid;C10H9BrO3;3-(p-Bromobenzoyl)propionic acid;MFCD00016563;4-(4-BROMOPHENYL)-4-OXOBUTYRIC ACID;EINECS 228-732-8;NSC 51068;4-(4-bromophenyl)-4-oxo-butyric acid;4-(4-Bromo-phenyl)-4-oxo-butyric acid;3-(4-Bromobenzoyl)propionicAcid;NSC51068;4-(4-bromophenyl)-4-oxo-butanoic acid;3-(4-BROMOBENZOYL)PROPANOIC ACID;Enamine_004082;SCHEMBL100952;CHEMBL510918;3-(4bromobenzoyl)propionic acid;DTXSID70212815;HMS1405J12;BCP23348;CS-D1185;NSC-51068;STK208482;.beta.-(p-Bromobenzoyl)propionic acid;AKOS000200478;AB01200;(2-Chloroquinazolin-4-yl)-dimethylamine;3-(4-Bromobenzoyl)propionic acid, 96%;NCGC00325151-01;4-(4-Bromophenyl)-4-oxobutanoic acid #;BP-10004;SY006987;TS-00821;AM20040918;B3129;BB 0221116;Benzenebutanoic acid, 4-bromo-.gamma.-oxo-;FT-0613641;EN300-17020;A26751;AB01320202-02;Q-103456;Z56860296;3-(P-Bromobenzoyl)propionic acid;4-(4-Bromophenyl)-4-oxobutyric acid

Chemical Property of 3-(4-Bromobenzoyl)propionic acid

Chemical Property:

• Appearance/Colour: white to light beige shiny crystalline flakes
• Vapor Pressure: 4.37E-08mmHg at 25°C
• Melting Point: 148-152 °C(lit.)
• Refractive Index: 1.4620 (estimate)
• Boiling Point: 428 °C at 760 mmHg
• PKA: 4.44±0.17(Predicted)
• Flash Point: 212.6 °C
• PSA: 54.37000
• Density: 1.56 g/cm³
• LogP: 2.49660
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.97351
• Heavy Atom Count: 14
• Complexity: 219

Purity/Quality:

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

3-(4-Bromobenzoyl)propionic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CCC(=O)O)Br

Technology Process of 3-(4-Bromobenzoyl)propionic acid

There total 34 articles about 3-(4-Bromobenzoyl)propionic 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%

4-(4-bromo-phenyl)-4-oxo-butyric acid methyl ester (30913-86-1) → 4-oxo-4-(4-bromophenyl)butanoic acid (6340-79-0)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1002/cjoc.201300363

Reference yield: 94.0%

succinic acid anhydride (108-30-5) + bromobenzene (108-86-1,52753-63-6) → 4-oxo-4-(4-bromophenyl)butanoic acid (6340-79-0)

Guidance literature:

succinic acid anhydride; bromobenzene; With aluminium trichloride; at 0 - 20 ℃;

With hydrogenchloride; at 0 ℃; for 1h;

DOI:10.1080/10587250108025294

Reference yield: 82.0%

2,2-dimethyl-5-(p-bromophenacyl)-1,3-dioxane-4,6-dione (85060-86-2) → 4-oxo-4-(4-bromophenyl)butanoic acid (6340-79-0)

Guidance literature:

With acetic acid; In water; at 90 - 100 ℃; for 5h;

DOI:10.1007/BF01167792

upstream raw materials:

succinic acid anhydride

bromobenzene

diethyl ether

4-(4-bromo-benzoyl)-5-phenyl-dihydro-furan-2-one

Downstream raw materials:

6-(4-bromophenyl)-4,5-dihydropyridazin-3(2H)-one

4-(4-bromophenyl)butanoic acid

4-Phenylbutyric acid

2-methyl-5-(4-bromophenyl)-2-pentanol

Refernces

• 1、 Kharbanda, Chetna,Alam, Mohammad Sarwar,Hamid, Hinna,Ali, Yakub,Nazreen, Syed,Dhulap, Abhijeet,Alam, Perwez,Pasha. "In silico designing, in vitro and in vivo evaluation of potential PPAR-γ agonists derived from aryl propionic acid scaffold". . . Retrieved 2020/11/27.
• 2、 Hua, Yun-Yu,Bin, Huai-Yu,Wei, Tao,Cheng, Hou-An,Lin, Zu-Peng,Fu, Xing-Feng,Li, Yuan-Qiang,Xie, Jian-Hua,Yan, Pu-Cha,Zhou, Qi-Lin. "Iridium-Catalyzed Asymmetric Hydrogenation of ?- A nd ?-Ketoacids for Enantioselective Synthesis of ?- A nd ?-Lactones". supporting information. p. 818 - 822. Retrieved 2020/02/15.