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

Base Information

• Chemical Name: 4-(3-Chloro-4-fluorophenyl)-4-oxobutanoic acid
• CAS No.: 62903-16-6
• Molecular Formula: C10H8ClFO3
• Molecular Weight: 230.62
• Hs Code.: 2918300090
• European Community (EC) Number: 675-348-5
• DSSTox Substance ID: DTXSID90373957
• Wikidata: Q82162377
• Mol file: 62903-16-6.mol

Synonyms:4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid;62903-16-6;4-(3-Chloro-4-fluorophenyl)-4-oxobutyric acid;4-(3-Chloro-4-fluorophenyl)-4-oxobutanoicacid;SCHEMBL11743831;DTXSID90373957;HEGKPWCFQKZTBW-UHFFFAOYSA-N;MFCD06201689;AKOS013153634;PS-6693;CS-0326796;FT-0759761;4-(3-Chloro-4-fluoro-phenyl)-4-oxo-butyric acid;A868319

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

Chemical Property:

• Vapor Pressure: 8.41E-08mmHg at 25°C
• Melting Point: 108-113 °C
• Boiling Point: 419.9°C at 760 mmHg
• PKA: 4.28±0.17(Predicted)
• Flash Point: 207.8°C
• PSA: 54.37000
• Density: 1.399g/cm³
• LogP: 2.52660
• Storage Temp.: 2-8°C
• 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-(3-Chloro-4-fluorophenyl)-4-oxobutyricacid 97% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 2 articles about 4-(3-Chloro-4-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:

succinic acid anhydride (108-30-5) + 1-chloro-2-fluorobenzene (348-51-6) → 4-(3-chloro-4-fluorophenyl)-4-oxobutyric acid (62903-16-6)

Guidance literature:

With aluminium trichloride; Heating;

DOI:10.1021/jm00198a006

Reference yield:

→ 4-(3-chloro-4-fluorophenyl)-4-oxobutyric acid (62903-16-6)

Guidance literature:

aus Saeure 1e, 1. Succinoylierung, 2. Chlorierung;

DOI:10.1246/bcsj.52.2441

Reference yield:

4-(3-chloro-4-fluorophenyl)-4-oxobutyric acid (62903-16-6) + isopropylamine (75-31-0) → 4-(3-chloro-4-fluorophenyl)-N-isopropyl-4-oxobutaneamide

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20 ℃; for 72h; Cooling with ice;

upstream raw materials:

succinic acid anhydride

1-chloro-2-fluorobenzene

Refernces