3-(5-Bromo-2-fluoro-phenyl)-acrylic acid

Base Information

• Chemical Name: 3-(5-Bromo-2-fluoro-phenyl)-acrylic acid
• CAS No.: 202865-71-2
• Molecular Formula: C9H6BrFO2
• Molecular Weight: 245.04
• Hs Code.: 29163900
• DSSTox Substance ID: DTXSID201261667
• Mol file: 202865-71-2.mol

Synonyms:3-(5-BROMO-2-FLUORO-PHENYL)-ACRYLIC ACID;3-(5-BROMO-2-FLUOROPHENYL)-2-PROPENOIC ACID;DTXSID201261667;AKOS025116649;A4416;FT-0620091

Chemical Property of 3-(5-Bromo-2-fluoro-phenyl)-acrylic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 4.55E-05mmHg at 25°C
• Melting Point: 195-199 °C
• Refractive Index: 1.4240 (estimate)
• Boiling Point: 335.958 °C at 760 mmHg
• PKA: 4.14±0.10(Predicted)
• Flash Point: 156.982 °C
• PSA: 37.30000
• Density: 1.685 g/cm³
• LogP: 2.68600
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 243.95352
• Heavy Atom Count: 13
• Complexity: 218

Purity/Quality:

97% ^*data from raw suppliers

5-Bromo-2-fluorocinnamic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)C=CC(=O)O)F

Technology Process of 3-(5-Bromo-2-fluoro-phenyl)-acrylic acid

There total 1 articles about 3-(5-Bromo-2-fluoro-phenyl)-acrylic 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:

malonic acid (141-82-2) + 5-bromo-2-fluorobenzaldehyde (93777-26-5) → 3-(5-bromo-2-fluorophenyl)acrylic acid (202865-71-2)

Guidance literature:

With piperidine; pyridine; at 100 ℃; for 3h;

Reference yield: 90.0%

3-(5-bromo-2-fluorophenyl)acrylic acid (202865-71-2) + dimethyl amine (124-40-3) → C11H11BrFNO

Guidance literature:

With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 18h;

DOI:10.1021/jm2011172

Reference yield:

3-(5-bromo-2-fluorophenyl)acrylic acid (202865-71-2) → 3-(5-bromo-2-fluorophenyl)acryloyl chloride

Guidance literature:

With thionyl chloride; at 100 ℃; for 2h;

upstream raw materials:

malonic acid

5-bromo-2-fluorobenzaldehyde

Downstream raw materials:

3-(5-bromo-2-fluorophenyl)-N,N-dimethylpropan-1-amine

9-chloro-2-({3-[3-(dimethylamino)propyl]-4-fluorophenyl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-({3-[3-(dimethylamino)propyl]-4-fluorophenyl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thione