Methyl 4-(3-bromopropoxy)benzoate

Base Information

• Chemical Name: Methyl 4-(3-bromopropoxy)benzoate
• CAS No.: 135998-88-8
• Molecular Formula: C11H13BrO3
• Molecular Weight: 273.126
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID60395348
• Wikidata: Q82195389
• Mol file: 135998-88-8.mol

Synonyms:methyl 4-(3-bromopropoxy)benzoate;135998-88-8;4-(3-bromo-propoxy)-benzoic acid methyl ester;Methyl 4-(3-bromopropoxy)benzenecarboxylate;MFCD01814575;Methyl4-(3-bromopropoxy)benzoate;SCHEMBL1796513;DTXSID60395348;UXQAWAAALKEOIM-UHFFFAOYSA-N;AKOS005069738;CS-0314268;FT-0680079;Benzoic acid,4-(3-bromopropoxy)-,methyl ester;12N-172;4-(3-BROMO-PROPOXY)-BENZOICACIDMETHYLESTER;J-522234

Chemical Property of Methyl 4-(3-bromopropoxy)benzoate

Chemical Property:

• Vapor Pressure: 2.82E-05mmHg at 25°C
• Melting Point: 71-73°C
• Refractive Index: 1.537
• Boiling Point: 357 °C at 760 mmHg
• Flash Point: 169.7 °C
• PSA: 35.53000
• Density: 1.382g/cm³
• LogP: 2.63700
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 272.00481
• Heavy Atom Count: 15
• Complexity: 188

Purity/Quality:

98%min ^*data from raw suppliers

Methyl4-(3-Bromopropoxy)benzenecarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)OCCCBr

Technology Process of Methyl 4-(3-bromopropoxy)benzoate

There total 3 articles about Methyl 4-(3-bromopropoxy)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: 92.0%

methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) + 1,3-dibromo-propane (109-64-8) → methyl 4-(3-bromopropoxyl)benzoate (135998-88-8)

Guidance literature:

With potassium carbonate; In acetone; for 12h; Reflux; Inert atmosphere; Darkness;

DOI:10.1039/c8tb03054e

Reference yield: 83.0%

→ methyl 4-(3-bromopropoxyl)benzoate (135998-88-8)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 50 ℃; for 2h; Inert atmosphere;

Reference yield:

4-hydroxy-benzoic acid (99-96-7) → methyl 4-(3-bromopropoxyl)benzoate (135998-88-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sulfuric acid / 2 h / 20 °C

2.1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 0.5 h

2.2: 5 h / 80 °C

With sulfuric acid; potassium carbonate; potassium iodide; In N,N-dimethyl-formamide;

upstream raw materials:

methyl 4-hydroxylbenzoate

1,3-dibromo-propane

4-hydroxy-benzoic acid

Downstream raw materials:

4-(3-methoxy-propoxy)-benzoic acid methyl ester