4-Fluorobenzoic acid

Base Information

• Chemical Name: 4-Fluorobenzoic acid
• CAS No.: 456-22-4
• Molecular Formula: C7H5FO2
• Molecular Weight: 140.114
• Hs Code.: 29163900
• European Community (EC) Number: 207-259-0,695-034-1
• NSC Number: 10321
• UNII: V5ROO2HOU4
• DSSTox Substance ID: DTXSID9060023
• Nikkaji Number: J43.545G
• Wikipedia: 4-fluorobenzoic acid
• Wikidata: Q63390495
• Metabolomics Workbench ID: 53751
• ChEMBL ID: CHEMBL316860
• Mol file: 456-22-4.mol

Synonyms:4-fluorobenzoate;4-fluorobenzoic acid;4-fluorobenzoic acid, 18F-labeled;4-fluorobenzoic acid, anhydride;4-fluorobenzoic acid, copper (+1) salt;4-fluorobenzoic acid, copper (+2) salt;4-fluorobenzoic acid, copper (+2) salt dihydrate;4-fluorobenzoic acid, ion(1-);4-fluorobenzoic acid, monosodium salt;4-fluorobenzoic acid, potassium salt;4-fluorobenzoic acid, silver (+1) salt;p-fluorobenzoic acid;para-fluorobenzoic acid

Chemical Property of 4-Fluorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.00936mmHg at 25°C
• Melting Point: 184 °C
• Refractive Index: 1.537
• Boiling Point: 253.7 °C at 760 mmHg
• PKA: 4.15(at 25℃)
• Flash Point: 107.2 °C
• PSA: 37.30000
• Density: 1.319 g/cm³
• LogP: 1.52390
• Storage Temp.: Store below +30°C.
• Solubility.: alcohol: soluble
• Water Solubility.: Soluble in alcohol, hot water, methanol, and ether. Very slightly soluble in cold water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 140.02735756
• Heavy Atom Count: 10
• Complexity: 128

Purity/Quality:

99% ^*data from raw suppliers

4-Fluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 22-41-36/37/38
• Safety Statements: 26-39-24/25-22-37/39-36

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1=CC(=CC=C1C(=O)O)F
• Description: 4-Fluorobenzoic acid is used as an intermediate in organic synthesis. For instance, it is used to synthesize N-cuccinimidyl 4-[18F]-fluorobenzoate, which is used for the 18F labeling of antibodies. It has been used in high resolution charge density study.
• Uses: 4-Fluorobenzoic acid has been used in high resolution charge density study.

Technology Process of 4-Fluorobenzoic acid

There total 211 articles about 4-Fluorobenzoic 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: 100.0%

4-fluorobenzylic alcohol (459-56-3) → 4-Fluorobenzoic acid (456-22-4)

Guidance literature:

With sodium hypochlorite; sodium hydrogencarbonate; for 1.33333h;

DOI:10.1016/S0022-1139(97)00105-X

Reference yield: 99.0%

4-fluorobenzaldehyde (459-57-4) → 4-Fluorobenzoic acid (456-22-4)

Guidance literature:

With C₄H₁₁FeMo₆NO₂₄^(3-)*3C₁₆H₃₆N⁽¹⁺⁾; water; oxygen; sodium carbonate; at 50 ℃; for 8h; under 760.051 Torr; Green chemistry;

DOI:10.1002/anie.201612225

Reference yield: 98.0%

methyl 4-flurobenzoate (403-33-8) → 4-Fluorobenzoic acid (456-22-4)

Guidance literature:

With iodine; aluminium; In acetonitrile; at 80 ℃; for 18h;

DOI:10.1021/acs.joc.1c00034

upstream raw materials:

1,2-bis-(4-fluoro-phenyl)-1,2-diphenyl-ethane-1,2-diol

acetyl chloride

p-aminoethylbenzoate

N-Trimethylammonio-p-fluorbenzamidat

Downstream raw materials:

4-fluorobenzoic acid ethyl ester

4-fluorobenzylic alcohol

methyl 4-flurobenzoate

3-nitro-4-fluorobenzoic acid

Refernces

4-[(8-Alkyl-8-azabicyclo[3.2.1]octyl-3-yl)-3-arylanilino]-N,N-diethylbenz amides: High affinity, selective ligands for the delta opioid receptor illustrate factors important to antagonist activity

10.1016/S0960-894X(00)00209-2

The study focuses on the synthesis and evaluation of a series of tropane-derived compounds, specifically 4-[(8-alkyl-8-azabicyclo[3.2.1]octyl-3-yl)-3-arylanilino]-N,N-diethylbenzamides (denoted as 5a-d), which were designed to have high affinity and selectivity for the delta opioid receptor. These compounds are structurally similar to the piperidine-based compound 3 and were synthesized to test the hypothesis that limiting conformational flexibility could elicit antagonist activity in nitrogen-transposed compounds similar to 3. The chemicals used in the study include 3-tropanone, 3-methoxyaniline, butylated hydroxyanisole (BHA) ester of 4-fluorobenzoic acid, sodium methoxide, and various reagents for coupling and conversion reactions. The purpose of these chemicals was to synthesize the target compounds and assess their potential as selective ligands for the delta opioid receptor, with the aim of understanding the factors important to antagonist activity and potentially developing new opioid ligands with reduced side effects.

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