8-(4-Bromophenyl)-8-oxooctanoic acid

Base Information

• Chemical Name: 8-(4-Bromophenyl)-8-oxooctanoic acid
• CAS No.: 35333-31-4
• Molecular Formula: C₁₄H₁₇BrO₃
• Molecular Weight: 313.191
• DSSTox Substance ID: DTXSID20451459
• Wikidata: Q82271500
• Mol file: 35333-31-4.mol

Synonyms:8-(4-BROMOPHENYL)-8-OXOOCTANOIC ACID;35333-31-4;MFCD01320017;7-(4-bromobenzoyl)heptanoic acid;SCHEMBL3381070;DTXSID20451459;BBUMZWMHERNNPI-UHFFFAOYSA-N;AKOS016022428;MS-20985;8-(4-BROMOPHENYL)-8-OXOOCTANOICACID

Chemical Property of 8-(4-Bromophenyl)-8-oxooctanoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 464.7±30.0 °C(Predicted)
• PKA: 4.76±0.10(Predicted)
• Density: 1.356±0.06 g/cm3(Predicted)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 312.03611
• Heavy Atom Count: 18
• Complexity: 270

Purity/Quality:

97% ^*data from raw suppliers

8-(4-bromophenyl)-8-oxooctanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 8-(4-Bromophenyl)-8-oxooctanoic acid

There total 5 articles about 8-(4-Bromophenyl)-8-oxooctanoic 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: 94.0%

ethyl 7-(4-bromobenzoyl)heptanoate (362669-43-0) → 7-(4-Bromobenzoyl)heptanoic acid (35333-31-4)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol;

DOI:10.1016/j.bmcl.2003.08.083

Reference yield:

ethyl 7-iodoheptanoate (51100-70-0) → 7-(4-Bromobenzoyl)heptanoic acid (35333-31-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: Zn; BrCH₂CH₂Br; Me₃SiCl

1.2: LiCl; CuCN / tetrahydrofuran

1.3: 80 percent / tetrahydrofuran

2.1: 94 percent / aq. NaOH / tetrahydrofuran; methanol

With sodium hydroxide; chloro-trimethyl-silane; ethylene dibromide; zinc; In tetrahydrofuran; methanol;

DOI:10.1016/j.bmcl.2003.08.083

Reference yield:

ethyl 7-bromoheptanoate (29823-18-5) → 7-(4-Bromobenzoyl)heptanoic acid (35333-31-4)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 83 percent / NaI / acetone / Heating

2.1: Zn; (CH₂)Br₂; TMSCl / tetrahydrofuran / 16 h / 20 - 60 °C

2.2: CuCN; LiCl / tetrahydrofuran / 0.17 h / 0 °C

2.3: tetrahydrofuran / 3 h / 0 °C

3.1: 1 N aq. NaOH / tetrahydrofuran; methanol / 2 h

With sodium hydroxide; chloro-trimethyl-silane; sodium iodide; zinc; 1,1-dibromomethane; In tetrahydrofuran; methanol; acetone;

DOI:10.1021/jm020154k

upstream raw materials:

ethyl 7-(4-bromobenzoyl)heptanoate

ethyl 7-iodoheptanoate

4-chlorobenzoyl chloride

ethyl 7-bromoheptanoate

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