4-(4-Chloro-3-fluorophenyl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(4-Chloro-3-fluorophenyl)-4-oxobutanoic acid
• CAS No.: 142048-54-2
• Molecular Formula: C₁₀H₈ClFO₃
• Molecular Weight: 230.623
• Hs Code.: 2918300090
• European Community (EC) Number: 675-341-7
• DSSTox Substance ID: DTXSID10373959
• Wikidata: Q82162381
• Mol file: 142048-54-2.mol

Synonyms:142048-54-2;4-(4-chloro-3-fluorophenyl)-4-oxobutanoic acid;4-(4-Chloro-3-fluorophenyl)-4-oxobutyric acid;4-(4-chloro-3-fluoro-phenyl)-4-oxo-butanoic Acid;SCHEMBL5313540;DTXSID10373959;MFCD06201693;AKOS010917764;FS-5730;CS-0334163;4-(4-chloro-3-fluorophenyl)-4-oxobutanoicacid;A807846;J-007586;4-(4-CHLORO-3-FLUOROPHENYL)-4-OXOBUTYRICACID

Chemical Property of 4-(4-Chloro-3-fluorophenyl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 9.99E-08mmHg at 25°C
• Melting Point: 145-148°C
• Refractive Index: 1.543
• Boiling Point: 417.8°Cat760mmHg
• Flash Point: 206.5°C
• PSA: 54.37000
• Density: 1.399g/cm³
• LogP: 2.52660
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 230.0146000
• Heavy Atom Count: 15
• Complexity: 257

Purity/Quality:

97% ^*data from raw suppliers

4-(4-CHLORO-3-FLUOROPHENYL)-4-OXOBUTYRICACID ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

Useful:

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

Technology Process of 4-(4-Chloro-3-fluorophenyl)-4-oxobutanoic acid

There total 4 articles about 4-(4-Chloro-3-fluorophenyl)-4-oxobutanoic 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: 70.0%

succinic acid anhydride (108-30-5) + C6H3ClFIMg → 4-(4-chloro-3-fluorophenyl)-4-oxobutanoic acid (142048-54-2)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 0.5h;

Reference yield:

dimethyl [2-(4-chloro-3-fluorophenyl)-2-oxoethyl]propanedioate → 4-(4-chloro-3-fluorophenyl)-4-oxobutanoic acid (142048-54-2)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃; for 144h;

Reference yield:

2-chloro-5-bromofluorobenzene (60811-18-9) → 4-(4-chloro-3-fluorophenyl)-4-oxobutanoic acid (142048-54-2)

Guidance literature:

Multi-step reaction with 2 steps

1: magnesium; iodine / tetrahydrofuran / 0.5 h / 20 - 60 °C

2: tetrahydrofuran / 0.5 h / 20 °C

With iodine; magnesium; In tetrahydrofuran;

upstream raw materials:

2-chloro-5-bromofluorobenzene

succinic acid anhydride

2-bromo-1-(4-chloro-3-fluorophenyl)ethan-1-one

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