4-Fluorobutyl benzoate

Base Information

• Chemical Name: 4-Fluorobutyl benzoate
• CAS No.: 326-49-8
• Molecular Formula: C11H13FO2
• Molecular Weight: 196.221
• DSSTox Substance ID: DTXSID40186291
• Nikkaji Number: J42.706C
• Wikidata: Q83057540
• Mol file: 326-49-8.mol

Synonyms:4-Fluorobutyl benzoate;326-49-8;BENZOIC ACID, 4-FLUOROBUTYL ESTER;BRN 3129240;Benzoic acid=4-fluorobutyl ester;SCHEMBL23970635;DTXSID40186291;LS-37445

Chemical Property of 4-Fluorobutyl benzoate

Chemical Property:

• Vapor Pressure: 0.00943mmHg at 25°C
• Boiling Point: 264.9°Cat760mmHg
• Flash Point: 110.6°C
• PSA: 26.30000
• Density: 1.076g/cm³
• LogP: 2.59310
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 196.08995782
• Heavy Atom Count: 14
• Complexity: 165

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OCCCCF

Technology Process of 4-Fluorobutyl benzoate

There total 2 articles about 4-Fluorobutyl benzoate 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%

bromofluoromethane (373-52-4) + 3-bromopropyl benzoate (6065-69-6) → benzoic acid-(4-fluoro-butyl ester) (326-49-8)

Guidance literature:

With nickel(II) bromide dimethoxyethane; C₉H₁₁N₃; tetra-(n-butyl)ammonium iodide; potassium carbonate; 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane; In 1-methyl-pyrrolidin-2-one; at 60 ℃; for 24h; Inert atmosphere; Sealed tube; Glovebox;

DOI:10.1002/anie.202102481

Reference yield: 58.0%

bromofluoromethane (373-52-4) + Benzoic acid 3-(toluene-4-sulfonyloxy)-propyl ester (101967-07-1) → benzoic acid-(4-fluoro-butyl ester) (326-49-8)

Guidance literature:

With 4,5-dihydro-2-(pyridin-2-yl)-1H-imidazole; [nickel(II)dichloride(dimethoxyethane)]; tetra-(n-butyl)ammonium iodide; potassium carbonate; 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane; In N,N-dimethyl acetamide; at 60 ℃; for 24h; Glovebox; Inert atmosphere; Sealed tube;

DOI:10.1039/d1cc02837e

Reference yield:

benzoic acid-(4-fluoro-butyl ester) (326-49-8) → 1-fluoro-4-hydroxybutane (372-93-0)

Guidance literature:

With lithium aluminium tetrahydride; diethyl ether;

DOI:10.1016/S0040-4039(00)01715-9

upstream raw materials:

bromofluoromethane

3-bromopropyl benzoate

Benzoic acid 3-(toluene-4-sulfonyloxy)-propyl ester

Downstream raw materials:

1-fluoro-4-hydroxybutane