4-(3-Bromophenyl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(3-Bromophenyl)-4-oxobutanoic acid
• CAS No.: 62903-13-3
• Molecular Formula: C10H9BrO3
• Molecular Weight: 257.084
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID30427281
• Wikidata: Q82239971
• Mol file: 62903-13-3.mol

Synonyms:4-(3-bromophenyl)-4-oxobutanoic acid;62903-13-3;4-(3-BROMOPHENYL)-4-OXOBUTYRIC ACID;MFCD00672056;SCHEMBL7403811;DTXSID30427281;STK208478;4-(3-bromophenyl)-4-oxobutanoicacid;AKOS005264197;NCGC00329834-01;BS-17352;BB 0221117;CS-0156971;D82786;AB01324359-02;EN300-6494960;Z838955790

Chemical Property of 4-(3-Bromophenyl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 6.54E-08mmHg at 25°C
• Melting Point: 119-122 °C(Solv: benzene (71-43-2))
• Boiling Point: 423°C at 760 mmHg
• PKA: 4.49±0.17(Predicted)
• Flash Point: 209.6°C
• PSA: 54.37000
• Density: 1.56g/cm³
• LogP: 2.49660
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.97351
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

98% ^*data from raw suppliers

4-(3-Bromophenyl)-4-oxobutyricacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(3-Bromophenyl)-4-oxobutanoic acid

There total 5 articles about 4-(3-Bromophenyl)-4-oxobutanoic 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: 67.2%

(E)-4-oxo-4-(3-bromophenyl)-2-butenoic acid (74939-78-9) → 4-(3-bromophenyl)-4-oxo-butyric acid (62903-13-3)

Guidance literature:

With zinc; In water; acetic acid; for 3h; Ambient temperature;

DOI:10.1248/cpb.36.2050

Reference yield:

succinic acid anhydride (108-30-5) + bromobenzene (108-86-1,52753-63-6) → 4-(3-bromophenyl)-4-oxo-butyric acid (62903-13-3)

Guidance literature:

bromobenzene; With aluminum (III) chloride; In nitrobenzene; at 20 ℃; for 0.5h;

succinic acid anhydride; In nitrobenzene; at 60 ℃;

DOI:10.1039/c6cc01200k

Reference yield:

1-(3-Bromophenyl)ethanone (2142-63-4) → 4-(3-bromophenyl)-4-oxo-butyric acid (62903-13-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 2 h / 95 °C / 2 Torr

2: cc.HCl / acetic acid / 3 h / Heating

3: 67.2 percent / zinc / acetic acid; H₂O / 3 h / Ambient temperature

With hydrogenchloride; zinc; In water; acetic acid;

DOI:10.1248/cpb.36.2050

upstream raw materials:

(E)-4-oxo-4-(3-bromophenyl)-2-butenoic acid

1-(3-Bromophenyl)ethanone

2-hydroxy-4-(3'-bromophenyl)-4-oxo-butanoic acid

succinic acid anhydride

Downstream raw materials:

7-bromo-3,4-dihydro-2H-naphthalen-1-one

5-(3-bromophenyl)pyrrolidin-2-one

4-(3-bromophenyl)-butyric acid

4-acetylthio-3-(3-bromobenzoyl)butyric acid