4-(3,4-Difluorophenyl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(3,4-Difluorophenyl)-4-oxobutanoic acid
• CAS No.: 84313-94-0
• Molecular Formula: C10H8F2O3
• Molecular Weight: 214.169
• DSSTox Substance ID: DTXSID70374280
• Wikidata: Q82162808
• Mol file: 84313-94-0.mol

Synonyms:4-(3,4-difluorophenyl)-4-oxobutanoic acid;84313-94-0;4-(3,4-Difluorophenyl)-4-oxobutyric acid;MFCD01320069;fluorobenzoylpropionic acid;SCHEMBL727030;DTXSID70374280;GYDFFFKCUNUZEL-UHFFFAOYSA-N;AKOS000161822;4-(3,4-difluorophenyl)-4-oxobutanoicacid;4-(3,4-difluoro-phenyl)-4-oxo-butyric acid;EN300-101431;Z285137176

Chemical Property of 4-(3,4-Difluorophenyl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 1.48E-06mmHg at 25°C
• Boiling Point: 383.2°C at 760 mmHg
• PKA: 4.28±0.17(Predicted)
• Flash Point: 185.5°C
• PSA: 54.37000
• Density: 1.363g/cm³
• LogP: 2.01230
• 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:

85.0-99.8% ^*data from raw suppliers

4-(3,4-difluorophenyl)-4-oxobutanoicAcid ^*data from reagent suppliers

Safty Information:

• 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)F)F

Technology Process of 4-(3,4-Difluorophenyl)-4-oxobutanoic acid

There total 4 articles about 4-(3,4-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: 77.0%

succinic acid anhydride (108-30-5) + ortho-difluorobenzene (367-11-3) → 4-(3,4-difluorophenyl)-4-oxopropionic acid (84313-94-0)

Guidance literature:

With aluminum (III) chloride; at 40 ℃; for 16h;

Reference yield:

succinic acid anhydride (108-30-5) + C6H3F2IMg → 4-(3,4-difluorophenyl)-4-oxopropionic acid (84313-94-0)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 0.5h;

Reference yield:

1-bromo-3,4-difluorobenzene (348-61-8) → 4-(3,4-difluorophenyl)-4-oxopropionic acid (84313-94-0)

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:

succinic acid anhydride

ortho-difluorobenzene

1-bromo-3,4-difluorobenzene

Downstream raw materials:

4-(3,4-difluorophenyl)pent-4-enoic acid

4-keto-4-(3,4-difluorophenyl)butyric acid methyl ester

isopropyl 4-(3,4-difluorophenyl)-4-oxobutanoate

isopropyl 4-(3,4-difluorophenyl)-4-hydroxybutanoate