4-(2,4-Difluorophenyl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(2,4-Difluorophenyl)-4-oxobutanoic acid
• CAS No.: 110931-77-6
• Molecular Formula: C10H8F2O3
• Molecular Weight: 214.169
• Hs Code.: 2918300090
• European Community (EC) Number: 808-065-4
• DSSTox Substance ID: DTXSID00378877
• Wikidata: Q72463960
• Mol file: 110931-77-6.mol

Synonyms:4-(2,4-difluorophenyl)-4-oxobutanoic acid;110931-77-6;4-(2,4-difluorophenyl)-4-oxobutyric acid;3-(2,4-Difluorobenzoyl)Propionic acid;MFCD00143016;3-(2',4'-DIFLUOROBENZOYL)PROPIONIC ACID;4-(2,4-difluorophenyl)-4-oxobutanoicacid;SCHEMBL3527017;DTXSID00378877;OKYUHFSCTFNDFB-UHFFFAOYSA-N;AB3648;AKOS000156915;AS-65009;CS-0130721;D4585;FT-0657787;4-(2,4-difluorophenyl);-4-oxobutanoic acid;EN300-50232;3-(PERFLUOROOCTYL)-2-HYDROXYPROPYLACRYLATE;A802269;Z285137144;4-[2,4-bis(fluoranyl)phenyl]-4-oxidanylidene-butanoic acid

Chemical Property of 4-(2,4-Difluorophenyl)-4-oxobutanoic acid

Chemical Property:

• Melting Point: 115.0 to 119.0 °C
• Boiling Point: 366.7 °C at 760 mmHg
• PKA: 4.33±0.17(Predicted)
• Flash Point: 175.6 °C
• PSA: 54.37000
• Density: 1.363 g/cm³
• LogP: 2.01230
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 214.04415044
• Heavy Atom Count: 15
• Complexity: 255

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(2,4-Difluorophenyl)-4-oxobutanoicAcid ^*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=C1F)F)C(=O)CCC(=O)O
• Uses: 3-(2,4-Difluorobenzoyl)propionic Acid is a reagent used in the synthesis of a variety of antimycotics.

Technology Process of 4-(2,4-Difluorophenyl)-4-oxobutanoic acid

There total 4 articles about 4-(2,4-Difluorophenyl)-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: 90.0%

4-(2,4-difluoro-phenyl)-4-oxo-butyryl chloride → 4-(2,4-difluorophenyl)-4-oxobutanoic acid (110931-77-6)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2004.09.001

Reference yield: 80.0%

succinic acid anhydride (108-30-5) + 1,3-Difluorobenzene (372-18-9) → 4-(2,4-difluorophenyl)-4-oxobutanoic acid (110931-77-6)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 20 - 30 ℃; for 4h;

Reference yield:

1,3-Difluorobenzene (372-18-9) → 4-(2,4-difluorophenyl)-4-oxobutanoic acid (110931-77-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 80 percent / aluminum chloride / 0 - 80 °C

2: 90 percent / aq. LiOH / tetrahydrofuran

With lithium hydroxide; aluminium trichloride; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2004.09.001

upstream raw materials:

succinic acid anhydride

1,3-Difluorobenzene

Downstream raw materials:

4-(2,4-difluorophenyl)-pent-4-enoic acid

Refernces

• 1、 -. "A PROCESS FOR THE MANUFACTURE OF POSACONAZOLE". Page/Page column 9; 23; 24. . Retrieved 2019/05/10.
• 2、 -. "NOVEL PYRIDAZONES AND TRIAZINONES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION". Page/Page column 27-28. . Retrieved 2016/02/29.