3-(4-Chlorobenzoyl)-acrylic acid

Base Information

• Chemical Name: 3-(4-Chlorobenzoyl)-acrylic acid
• CAS No.: 6269-33-6
• Molecular Formula: C₁₀H₇ClO₃
• Molecular Weight: 210.617
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID001033973
• Mol file: 6269-33-6.mol

Synonyms:VQVQEUFKSRHRCT-UHFFFAOYSA-N;3-(4-chlorobenzoyl)-acrylic acid;DTXSID001033973;AKOS030239790;NCI60_012193;FT-0613646;2-Butenoic acid, 4-(4-chlorophenyl)-4-oxo-;4-(4-Chloro-phenyl)-4-oxo-but-2-enoic acid

Chemical Property of 3-(4-Chlorobenzoyl)-acrylic acid

Chemical Property:

• Vapor Pressure: 1.95E-06mmHg at 25°C
• Melting Point: 130-134 °C(lit.)
• Boiling Point: 379.5°C at 760 mmHg
• PKA: 3.09±0.10(Predicted)
• Flash Point: 183.3°C
• PSA: 54.37000
• Density: 1.366g/cm³
• LogP: 2.16350
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 210.0083718
• Heavy Atom Count: 14
• Complexity: 252

Purity/Quality:

97% ^*data from raw suppliers

trans-3-(4-Chlorobenzoyl)acrylic acid 97% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)C=CC(=O)O)Cl

Technology Process of 3-(4-Chlorobenzoyl)-acrylic acid

There total 7 articles about 3-(4-Chlorobenzoyl)-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: 80.0%

maleic anhydride (108-31-6) + chlorobenzene (108-90-7) → 3-(4-chlorobenzoyl)acrylic acid (29582-39-6,6269-33-6)

Guidance literature:

With aluminium trichloride; at 20 ℃;

DOI:10.1002/jccs.200500173

Reference yield: 75.0%

para-chloroacetophenone (99-91-2) + Glyoxilic acid (298-12-4) → 3-(4-chlorobenzoyl)acrylic acid (29582-39-6,6269-33-6)

Guidance literature:

With hydrogenchloride; In water; acetic acid; for 18h; Reflux;

DOI:10.1016/j.tet.2019.05.036

Reference yield:

(4-chlorophenacyl)triphenylphosphonium bromide (2689-81-8) → 3-(4-chlorobenzoyl)acrylic acid (29582-39-6,6269-33-6)

Guidance literature:

Multi-step reaction with 3 steps

1: NaOEt / ethanol; CHCl₃

2: benzene

3: aq. HCl, AcOH / Heating

With hydrogenchloride; sodium ethanolate; acetic acid; In ethanol; chloroform; benzene;

upstream raw materials:

C₁₂H₁₁ClO₃

maleic anhydride

chlorobenzene

(4-chlorophenacyl)triphenylphosphonium bromide

Downstream raw materials:

1,4-bis(4-chlorophenyl)butane-1,4-dione

4-(4-chlorophenyl)-4-oxo-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-yl)butyric acid

4-(4-chlorophenyl)-4-oxo-2-(2-oxocyclohexyl)butyric acid

2-[2-(4-chlorophenyl)-2-oxoethyl]-3-phenylsuccinic acid 4-ethyl ester

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