Methyl 4-(2-bromopentanoyl)benzoate

Base Information

• Chemical Name: Methyl 4-(2-bromopentanoyl)benzoate
• CAS No.: 30768-94-6
• Molecular Formula: C₁₃H₁₅BrO₃
• Molecular Weight: 299.164
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID20468926
• Mol file: 30768-94-6.mol

Synonyms:30768-94-6;Methyl 4-(2-bromopentanoyl)benzoate;4-(2-BROMO-PENTANOYL)-BENZOIC ACIDMETHYL ESTER;SCHEMBL4936697;DTXSID20468926;AKOS015966104

Chemical Property of Methyl 4-(2-bromopentanoyl)benzoate

Chemical Property:

• PSA: 43.37000
• LogP: 3.21950
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 298.02046
• Heavy Atom Count: 17
• Complexity: 270

Purity/Quality:

99% ^*data from raw suppliers

4-(2-BROMO-PENTANOYL)-BENZOIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 4-(2-bromopentanoyl)benzoate

There total 4 articles about Methyl 4-(2-bromopentanoyl)benzoate 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:

benzoic acid 4-(1-oxopentyl)methyl ester (30611-21-3) → 4-(2-bromopentanoyl)benzoic acid methyl ester (30768-94-6)

Guidance literature:

With hydrogen bromide; bromine; acetic acid; In chloroform;

DOI:10.1021/jm00297a036

Reference yield:

4'-bromovalerophenone (7295-44-5) → 4-(2-bromopentanoyl)benzoic acid methyl ester (30768-94-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 1-methyl-pyrrolidin-2-one

2: HCl

3: Br₂, HBr, AcOH / CHCl₃

With 1-methyl-pyrrolidin-2-one; hydrogenchloride; hydrogen bromide; bromine; acetic acid; In chloroform;

DOI:10.1021/jm00297a036

Reference yield:

n-valeryl chloride (638-29-9) → 4-(2-bromopentanoyl)benzoic acid methyl ester (30768-94-6)

Guidance literature:

Multi-step reaction with 4 steps

1: AlCl₃

2: 1-methyl-pyrrolidin-2-one

3: HCl

4: Br₂, HBr, AcOH / CHCl₃

With 1-methyl-pyrrolidin-2-one; hydrogenchloride; aluminium trichloride; hydrogen bromide; bromine; acetic acid; In chloroform;

DOI:10.1021/jm00297a036

upstream raw materials:

benzoic acid 4-(1-oxopentyl)methyl ester

4'-bromovalerophenone

n-valeryl chloride