6-(4-Bromophenyl)-6-oxohexanoic acid

Base Information

• Chemical Name: 6-(4-Bromophenyl)-6-oxohexanoic acid
• CAS No.: 102862-52-2
• Molecular Formula: C12H13BrO3
• Molecular Weight: 285.13
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID80536352
• Wikidata: Q82410986
• Mol file: 102862-52-2.mol

Synonyms:6-(4-BROMOPHENYL)-6-OXOHEXANOIC ACID;102862-52-2;MFCD01320016;SCHEMBL6138764;DTXSID80536352;AKOS009480814;6-(4-BROMOPHENYL)-6-OXOHEXANOICACID

Chemical Property of 6-(4-Bromophenyl)-6-oxohexanoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 447.633°C at 760 mmHg
• Flash Point: 224.521°C
• PSA: 54.37000
• Density: 1.441g/cm³
• LogP: 3.27680
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 284.00481
• Heavy Atom Count: 16
• Complexity: 245

Purity/Quality:

95% ^*data from raw suppliers

6-(4-Bromophenyl)-6-oxohexanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 6-(4-Bromophenyl)-6-oxohexanoic acid

There total 6 articles about 6-(4-Bromophenyl)-6-oxohexanoic 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: 53.0%

2-(4-bromophenyl)cyclohexan-1-one (91720-92-2) → 6-(4-bromophenyl)-6-oxohexanoic acid (102862-52-2)

Guidance literature:

With hydrogenchloride; sodium nitrite; In tetrahydrofuran; water; at -5 - 20 ℃; for 8h;

DOI:10.1021/acs.orglett.1c02327

Reference yield:

6-(4-bromo-phenyl)-6-oxo-hexanoic acid ethyl ester (412022-61-8) → 6-(4-bromophenyl)-6-oxohexanoic acid (102862-52-2)

Guidance literature:

With sodium hydroxide;

Reference yield:

ethyl 6-chloro-6-oxohexanoate (1071-71-2) → 6-(4-bromophenyl)-6-oxohexanoic acid (102862-52-2)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminium chloride; carbon disulfide

2: ethanolic NaOH-solution

With carbon disulfide; sodium hydroxide; aluminium trichloride;

upstream raw materials:

6-(4-bromo-phenyl)-6-oxo-hexanoic acid ethyl ester

methyl 4-bromo-ε-oxobenzenehexanoate

ethyl 6-chloro-6-oxohexanoate

bromobenzene

Downstream raw materials:

2-(2-methoxyethoxy)ethyl 6-(4-bromophenyl)-6-oxohexanoate

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