3-Fluoropropyl benzoate

Base Information

• Chemical Name: 3-Fluoropropyl benzoate
• CAS No.: 614-50-6
• Molecular Formula: C₁₀H₁₁FO₂
• Molecular Weight: 182.195
• DSSTox Substance ID: DTXSID40210323
• Nikkaji Number: J42.050F
• Wikidata: Q83084996
• Mol file: 614-50-6.mol

Synonyms:3-Fluoropropyl benzoate;614-50-6;3-Fluoropropyl=benzoate;BENZOIC ACID, 3-FLUOROPROPYL ESTER;C9H11FO2;SCHEMBL17459902;DTXSID40210323;1-Propanol, 3-fluoro-, benzoate;C9-H11-F-O2;LS-37479

Chemical Property of 3-Fluoropropyl benzoate

Chemical Property:

• Vapor Pressure: 0.0283mmHg at 25°C
• Boiling Point: 245.7°C at 760 mmHg
• Flash Point: 99.5°C
• PSA: 26.30000
• Density: 1.098g/cm³
• LogP: 2.20300
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 182.07430775
• Heavy Atom Count: 13
• Complexity: 153

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)OCCCF

Technology Process of 3-Fluoropropyl benzoate

There total 4 articles about 3-Fluoropropyl 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:

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl benzoate → benzoic acid-(3-fluoro-propyl ester) (614-50-6)

Guidance literature:

With phosphoric acid; silver nitrate; Selectfluor; trifluoroacetic acid; In dichloromethane; water; at 50 ℃; for 8h; Schlenk technique; Inert atmosphere;

DOI:10.1021/ja509548z

Reference yield:

vinyl benzoate (583-04-0) → benzoic acid-(3-fluoro-propyl ester) (614-50-6)

Guidance literature:

Multi-step reaction with 2 steps

1: Wilkinson's catalyst / dichloromethane / 3 h / 25 °C / Schlenk technique; Inert atmosphere

2: silver nitrate; phosphoric acid; trifluoroacetic acid; Selectfluor / dichloromethane; water / 8 h / 50 °C / Schlenk technique; Inert atmosphere

With Wilkinson's catalyst; phosphoric acid; silver nitrate; Selectfluor; trifluoroacetic acid; In dichloromethane; water;

DOI:10.1021/ja509548z

Reference yield:

3-chloropropyl benzoate (942-95-0) → benzoic acid-(3-fluoro-propyl ester) (614-50-6)

Guidance literature:

With potassium fluoride;

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

upstream raw materials:

3-chloropropyl benzoate

benzoyl chloride

vinyl benzoate

Downstream raw materials:

3-fluoropropane-1-ol

Refernces