4-(Decyloxy)-2-fluorobenzoic acid

Base Information

• Chemical Name: 4-(Decyloxy)-2-fluorobenzoic acid
• CAS No.: 106316-02-3
• Molecular Formula: C17H25FO3
• Molecular Weight: 296.38
• Hs Code.: 2918990090
• European Community (EC) Number: 600-738-9
• DSSTox Substance ID: DTXSID30371573
• Nikkaji Number: J3.010.478A
• Wikidata: Q82158940
• Mol file: 106316-02-3.mol

Synonyms:106316-02-3;4-(decyloxy)-2-fluorobenzoic acid;4-N-decyloxy-2-fluorobenzoic acid;4-decoxy-2-fluorobenzoic acid;SCHEMBL7821266;4-n-Decyloxy-2-fluorobenzoicacid;DTXSID30371573;4-(decyloxy)-2-fluorobenzoicacid;MFCD00143306;AKOS015890210;FT-0618330;A801419

Chemical Property of 4-(Decyloxy)-2-fluorobenzoic acid

Chemical Property:

• Vapor Pressure: 7.13E-07mmHg at 25°C
• Refractive Index: 1.496
• Boiling Point: 392.8 °C at 760 mmHg
• Flash Point: 191.3 °C
• PSA: 46.53000
• Density: 1.063 g/cm³
• LogP: 5.04340
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 296.17877282
• Heavy Atom Count: 21
• Complexity: 283

Purity/Quality:

99% ^*data from raw suppliers

4-(Decyloxy)-2-fluorobenzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCOC1=CC(=C(C=C1)C(=O)O)F

Technology Process of 4-(Decyloxy)-2-fluorobenzoic acid

There total 9 articles about 4-(Decyloxy)-2-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: 18.0%

4-n-decyloxy-2-fluoro-benzonitrile → 2-fluoro-4-n-decyloxybenzoic acid (106316-02-3)

Guidance literature:

With water; potassium hydroxide; In ethanol; Reflux;

DOI:10.1002/chem.202002869

Reference yield:

1-bromo dodecane (112-29-8) → 2-fluoro-4-n-decyloxybenzoic acid (106316-02-3)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃ / acetone

2: Br₂; aq. NaOH / dioxane

With sodium hydroxide; bromine; potassium carbonate; In 1,4-dioxane; acetone;

DOI:10.1039/b201467j

Reference yield:

3-fluorophenol (372-20-3) → 2-fluoro-4-n-decyloxybenzoic acid (106316-02-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 79.7 percent / aq. KOH / ethanol / 48 h / Heating

2: Br₂ / CHCl₃ / 2.5 h / Heating

3: 1.) bromopropane, Mg / 1.) Et₂O, reflux, 1 h, 2.) -10 deg C, 2 h

With potassium hydroxide; bromine; magnesium; propyl bromide; In ethanol; chloroform;

upstream raw materials:

carbon dioxide

4-Bromo-3-fluorodecyloxybenzene

1-(4-decyloxy-2-fluoro-phenyl)-ethanone

1-bromo dodecane

Refernces

• 1、 Bedel,Rouillon,Marcerou,Laguerre,Nguyen,Achard. "Influence of fluoro substituents on the mesophase behaviour of banana-shaped molecules". . p. 2214 - 2220. Retrieved 2007/10/03.