Benzoic acid, bromoacetylmethyl ester

Base Information

• Chemical Name: Benzoic acid, bromoacetylmethyl ester
• CAS No.: 6656-59-3
• Molecular Formula: C10H9BrO3
• Molecular Weight: 257.0807
• DSSTox Substance ID: DTXSID20216742
• Nikkaji Number: J41.210D
• Wikidata: Q83093033
• ChEMBL ID: CHEMBL3276489
• Mol file: 6656-59-3.mol

Synonyms:Bromohydroxyacetone benzoate;BENZOIC ACID, BROMOACETYLMETHYL ESTER;6656-59-3;1-Benzoyloxy-3-bromopropan-2-one;BRN 1960452;2-Propanone, 1-(benzoyloxy)-3-bromo-;SCHEMBL4523401;CHEMBL3276489;DTXSID20216742;Benzoic acid 3-bromo-2-oxopropyl ester;LS-36196

Chemical Property of Benzoic acid, bromoacetylmethyl ester

Chemical Property:

• Vapor Pressure: 1.57E-05mmHg at 25°C
• Boiling Point: 365.4°Cat760mmHg
• Flash Point: 174.8°C
• PSA: 43.37000
• Density: 1.506g/cm³
• LogP: 1.80740
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 255.97351
• Heavy Atom Count: 14
• Complexity: 209

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC(=O)CBr

Technology Process of Benzoic acid, bromoacetylmethyl ester

There total 4 articles about Benzoic acid, bromoacetylmethyl ester 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: 44.5%

3-bromo-2-hydroxypropyl benzoate (62522-73-0) → 3-bromo-2-oxopropyl benzoate (6656-59-3)

Guidance literature:

With dimethyl sulfoxide; dicyclohexyl-carbodiimide; trifluoroacetic acid; In pyridine; diethyl ether; at 18 ℃; for 1h;

DOI:10.1021/tx960092z

Reference yield:

benzoyl chloride (98-88-4) → 3-bromo-2-oxopropyl benzoate (6656-59-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / pyridine / 28 h / 20 °C

2: 44.5 percent / dicyclohexylcarbodiimide; DMSO; trifluoroacetic acid / diethyl ether; pyridine / 1 h / 18 °C

With pyridine; dimethyl sulfoxide; dicyclohexyl-carbodiimide; trifluoroacetic acid; In pyridine; diethyl ether; 1: Acylation / 2: Oxidation;

DOI:10.1021/tx960092z

Reference yield:

1-bromo-2,3-propanediol (4704-77-2) + benzoyl chloride (98-88-4) → 3-bromo-2-oxopropyl benzoate (6656-59-3)

Guidance literature:

Multistep reaction; (i) Py, (ii) DCC, CF₃CO₂H, DMSO, Et₂O,;

DOI:10.1021/jm00215a005

upstream raw materials:

1-bromo-2,3-propanediol

benzoyl chloride

3-bromo-2-hydroxypropyl benzoate

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