CID 53416654

Base Information

• Chemical Name: CID 53416654
• CAS No.: 70842-38-5
• Molecular Formula: C₁₀H₉BrO₄
• Molecular Weight: 273.083
• DSSTox Substance ID: DTXSID50697207
• Mol file: 70842-38-5.mol

Synonyms:3-(2-Bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid;DTXSID50697207

Chemical Property of CID 53416654

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 271.96842
• Heavy Atom Count: 15
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

2-bromo-4-hydroxy-5-methoxycinnamicacid 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C(=C1)C=CC(=O)O)Br)O

Technology Process of CID 53416654

There total 3 articles about CID 53416654 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-acetoxy-2-bromo-5-methoxybenzaldehyde (52783-83-2) → 6-bromoferulic acid (70842-38-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 1,8-diazabicyclo[5.4.0]undec-7-ene

2: trifluoroacetic acid

3: potassium carbonate / methanol

With potassium carbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; trifluoroacetic acid; In methanol; 1: |Horner-Wadsworth-Emmons Olefination;

DOI:10.1002/rcm.8636

Reference yield:

6-bromo-3-methoxy-4-acetoxy-trans-cinnamic acid → 6-bromoferulic acid (70842-38-5)

Guidance literature:

With potassium carbonate; In methanol;

DOI:10.1002/rcm.8636

Reference yield:

6-bromovanillin (60632-40-8) + acetic anhydride (108-24-7) → 6-bromoferulic acid (70842-38-5)

Guidance literature:

With sodium acetate; kurzes Erwaermen des Reaktionsgemisches mit Wasser;

upstream raw materials:

6-bromovanillin

acetic anhydride

4-acetoxy-2-bromo-5-methoxybenzaldehyde