3-(4-Bromophenyl)butanoic acid

Base Information

• Chemical Name: 3-(4-Bromophenyl)butanoic acid
• CAS No.: 53086-46-7
• Molecular Formula: C₁₀H₁₁BrO₂
• Molecular Weight: 243.1
• European Community (EC) Number: 669-203-5
• DSSTox Substance ID: DTXSID50967598
• Mol file: 53086-46-7.mol

Synonyms:3-(4-bromophenyl)butanoic acid;53086-46-7;4-Bromo-beta-methylbenzenepropanoic acid;Benzenepropanoic acid, 4-bromo-beta-methyl-;3-(4-bromophenyl)butanoicacid;SCHEMBL11324400;DTXSID50967598;FBASDSAHBADZFQ-UHFFFAOYSA-N;MFCD08282290;AKOS017558339;BS-50583;CS-0199152;E76498;EN300-111249;Z1269234118

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

Chemical Property:

• Vapor Pressure: 2.95E-05mmHg at 25°C
• Boiling Point: 342.1°Cat760mmHg
• Flash Point: 160.7°C
• Density: 1.457g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 241.99424
• Heavy Atom Count: 13
• Complexity: 174

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 3 articles about 3-(4-Bromophenyl)butanoic 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:

1-bromo-4-(1-bromoethyl)benzene (159755-11-0) → 3-(4-bromophenyl)butanoic acid (53086-46-7)

Guidance literature:

Multi-step reaction with 2 steps

1: NaOEt / ethanol

2: (i) aq. KOH, EtOH, (ii) (decarboxylation)

With sodium ethanolate; In ethanol;

DOI:10.1135/cccc19760633

Reference yield:

sodium diethylmalonate (996-82-7,34727-00-9,73177-21-6) + 1-bromo-4-(1-bromoethyl)benzene (159755-11-0) → 3-(4-bromophenyl)butanoic acid (53086-46-7)

Guidance literature:

perhydrodibenzo-18-crown-6; Yield given; 1.) 0-5 deg C, 2.) 12 h, RT;

DOI:10.1021/jo00165a029

Reference yield:

Diethyl-1-(4-bromphenyl)-ethylmalonat (59771-11-8) → 3-(4-bromophenyl)butanoic acid (53086-46-7)

Guidance literature:

Multistep reaction; (i) aq. KOH, EtOH, (ii) (decarboxylation);

DOI:10.1135/cccc19760633

upstream raw materials:

Diethyl-1-(4-bromphenyl)-ethylmalonat

sodium diethylmalonate

1-bromo-4-(1-bromoethyl)benzene

Downstream raw materials:

4-(4-bromophenyl)pentanoic acid

6-bromo-1-methylnaphthalene

6-bromo-1-naphthaldehyde

4-(4-bromophenyl)pentanenitrile

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