2-Bromo-4-phenylbutanoic acid

Base Information

• Chemical Name: 2-Bromo-4-phenylbutanoic acid
• CAS No.: 16503-46-1
• Molecular Formula: C10H11BrO2
• Molecular Weight: 243.1
• Hs Code.: 2916399090
• European Community (EC) Number: 240-568-9
• DSSTox Substance ID: DTXSID60937025
• Nikkaji Number: J318.221E
• Mol file: 16503-46-1.mol

Synonyms:2-bromo-4-phenylbutanoic acid;16503-46-1;2-Bromo-4-phenylbutyric acid;EINECS 240-568-9;alpha-Bromobenzenebutanoic acid;SCHEMBL4061138;Benzenebutanoic acid, |A-bromo-;DTXSID60937025;Benzenebutanoic acid, alpha-bromo-;CS-M0889;MFCD11617073;AKOS015966748;AM805612;CS-13726;FT-0741172;FT-0771914

Chemical Property of 2-Bromo-4-phenylbutanoic acid

Chemical Property:

• Vapor Pressure: 0.000181mmHg at 25°C
• Refractive Index: 1.579
• Boiling Point: 315.7 °C at 760 mmHg
• Flash Point: 144.7 °C
• PSA: 37.30000
• Density: 1.487 g/cm³
• LogP: 2.46730
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 241.99424
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

98%min ^*data from raw suppliers

2-Bromo-4-phenylbutyricAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Bromo-4-phenylbutanoic acid

There total 8 articles about 2-Bromo-4-phenylbutanoic 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:

4-Phenylbutyric acid (1821-12-1) → 2-bromo-4-phenyl butanoic acid (16503-46-1)

Guidance literature:

Multistep reaction;

DOI:10.1016/S0960-894X(97)10069-5

Reference yield:

D,L-homophenylalanine (1012-05-1) → 2-bromo-4-phenyl butanoic acid (16503-46-1)

Guidance literature:

With sulfuric acid; potassium bromide; sodium nitrite; at 0 ℃;

DOI:10.1016/S0960-894X(97)10069-5

Reference yield:

→ 2-bromo-4-phenyl butanoic acid (16503-46-1)

Guidance literature:

With hydrogen bromide; bromine;

upstream raw materials:

bromo-phenethyl-malonic acid

D,L-homophenylalanine

4-Phenylbutyric acid

2-phenylethylmalonic acid

Downstream raw materials:

2-hydrazino-4-phenyl-butyric acid

(S,S)-N-methylpseudoephedrine 2-bromo-4-phenylbutanoate

tert-butyl‐2‐bromo‐4‐phenylbutanoate

2-bromo-4-phenyl-butyryl chloride

Refernces

• 1、 Betz, Kerry N.,Chiappini, Nicholas D.,Du Bois. "Intermolecular sp3-C-H Amination for the Synthesis of Saturated Azacycles". supporting information. p. 1687 - 1691. Retrieved 2020/01/09.