2-Fluorovaleric acid

Base Information

• Chemical Name: 2-Fluorovaleric acid
• CAS No.: 1578-56-9
• Molecular Formula: C₅H₉FO₂
• Molecular Weight: 120.124
• Hs Code.: 2915900090
• NSC Number: 87252
• Nikkaji Number: J40.785B
• Mol file: 1578-56-9.mol

Synonyms:2-fluoropentanoic acid;2-Fluorovaleric acid;1578-56-9;Valeric acid, 2-fluoro-;Pentanoic acid, 2-fluoro-;NSC 87252;BRN 1903269;fluoropentanoic acid;NCIOpen2_001228;SCHEMBL1707222;NSC87252;NSC-87252;AKOS006377058;EN300-1218306;F2147-5495

Chemical Property of 2-Fluorovaleric acid

Chemical Property:

• Vapor Pressure: 0.226mmHg at 25°C
• Boiling Point: 191.4°Cat760mmHg
• PKA: 2.70±0.20(Predicted)
• Flash Point: 69.6°C
• PSA: 37.30000
• Density: 1.077g/cm³
• LogP: 1.20920
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 120.05865769
• Heavy Atom Count: 8
• Complexity: 82.5

Purity/Quality:

99% ^*data from raw suppliers

2-FLUOROPENTANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C(=O)O)F

Technology Process of 2-Fluorovaleric acid

There total 8 articles about 2-Fluorovaleric 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: 99.0%

ethyl 2-fluoropentanoate (816-26-2,114438-57-2,114438-58-3) → 2-fluoropentanoic acid (1578-56-9)

Guidance literature:

With water; sodium hydroxide; In methanol; at 20 ℃; for 5h;

DOI:10.1002/cmdc.201800638

Reference yield:

2-bromo-pentanoic acid ethyl ester (615-83-8) → 2-fluoropentanoic acid (1578-56-9)

Guidance literature:

Multi-step reaction with 2 steps

1: KF / 100 - 110 °C

2: aq. Ba(OH)2

With potassium fluoride; barium dihydroxide;

Reference yield:

ethyl 2-hydroxy-n-valerate (88945-70-4,115626-59-0,126372-01-8,6938-26-7) → 2-fluoropentanoic acid (1578-56-9)

Guidance literature:

Multi-step reaction with 2 steps

1: diethylamino-sulfur trifluoride / dichloromethane / 50 h / -78 - 20 °C

2: sodium hydroxide; water / methanol / 5 h / 20 °C

With diethylamino-sulfur trifluoride; water; sodium hydroxide; In methanol; dichloromethane;

DOI:10.1002/cmdc.201800638

upstream raw materials:

diethyl 2-propyl-2-fluoromalonate

2-Fluor-valeriansaeurenitril

ethyl 2-fluoropentanoate

valeric acid

Downstream raw materials:

2-Fluor-valeriansaeure-phenylester

ethyl 2-fluoropentanoate

Refernces

• 1、 Hoffmann, Matthias,Chen, Xinyu,Hirano, Mitsuru,Arimitsu, Kenji,Kimura, Hiroyuki,Higuchi, Takahiro,Decker, Michael. "18F-Labeled Derivatives of Irbesartan for Angiotensin II Receptor PET Imaging". . p. 2546 - 2557. Retrieved 2018/11/23.