4-Fluorophenyl 4-chlorobenzoate

Base Information

• Chemical Name: 4-Fluorophenyl 4-chlorobenzoate
• CAS No.: 29558-88-1
• Molecular Formula: C13H8 Cl F O2
• Molecular Weight: 250.657
• European Community (EC) Number: 249-695-4
• UNII: MTG3YT98HN
• DSSTox Substance ID: DTXSID00183741
• Nikkaji Number: J286.905E
• Wikidata: Q83054556
• Mol file: 29558-88-1.mol

Synonyms:4-Fluorophenyl 4-chlorobenzoate;29558-88-1;MTG3YT98HN;EINECS 249-695-4;C13H8ClFO2;benzoic acid, 4-chloro-, 4-fluorophenyl ester;UNII-MTG3YT98HN;4-Fluorophenyl4-chlorobenzoate;SCHEMBL10337347;DTXSID00183741;STK036578;AKOS002935221;CCG-317395;4-Chlorobenzoic acid 4-fluorophenyl ester;CS-0450633;Benzoic acid, p-chloro-, p-fluorophenyl ester

Chemical Property of 4-Fluorophenyl 4-chlorobenzoate

Chemical Property:

• Vapor Pressure: 3.4E-05mmHg at 25°C
• Melting Point: 94-95 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 354.2°Cat760mmHg
• Flash Point: 148.6°C
• PSA: 26.30000
• Density: 1.326g/cm³
• LogP: 3.69830
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 250.0196853
• Heavy Atom Count: 17
• Complexity: 256

Purity/Quality:

99% ^*data from raw suppliers

4-Fluorophenyl4-chlorobenzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)F)Cl

Technology Process of 4-Fluorophenyl 4-chlorobenzoate

There total 6 articles about 4-Fluorophenyl 4-chlorobenzoate 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: 88.0%

4-fluoroboronic acid (1765-93-1) + 4-chlorobenzaldehyde (104-88-1) → 4-chlorobenzoic acid 4-fluorophenyl ester (29558-88-1)

Guidance literature:

With oxygen; caesium carbonate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride; In toluene; at 31 - 33 ℃; for 45h; Air atmosphere;

DOI:10.1039/c1ob06566a

Reference yield: 83.0%

4-Fluorophenol (371-41-5) + 4-chloro-benzoyl chloride (122-01-0) → 4-chlorobenzoic acid 4-fluorophenyl ester (29558-88-1)

Guidance literature:

With triethylamine; In dichloromethane; for 1h; Reflux;

DOI:10.1021/acschemneuro.8b00183

Reference yield:

fluorobenzene (462-06-6) → 4-chlorobenzoic acid 4-fluorophenyl ester (29558-88-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 87.6 percent

2: AcOH, Ac₂O, 96percent H₂SO₄, 40percent H₂O₂ / 4 h / Ambient temperature

With sulfuric acid; dihydrogen peroxide; acetic anhydride; acetic acid;

DOI:10.1016/0022-1139(93)02930-D

upstream raw materials:

4-Fluorophenol

4-chloro-benzoyl chloride

4-chloro-4'-fluoro-benzophenone

fluorobenzene

Downstream raw materials:

progabide

C₂₁H₁₂ClFO₂

C₂₁H₁₄ClFO₃

C₁₉H₁₆ClFO₂

Refernces

• 1、 Arde, Panjab,Ramanjaneyulu,Reddy, Virsinha,Saxena, Apurv,Anand, R. Vijaya. "N-Heterocyclic carbene catalysed aerobic oxidation of aromatic aldehydes to aryl esters using boronic acids". supporting information; experimental part. p. 848 - 851. Retrieved 2012/02/05.
• 2、 Kaplan,Raizon,Desarmenien,Feltz,Headley,Worms,Lloyd,Bartholini. "New anticonvulsants: Schiff bases of γ-aminobutyric acid and γ-aminobutyramide". . p. 702 - 704. Retrieved 2007/10/02.