2-Fluoro-4-octyloxybenzoic acid

Base Information

• Chemical Name: 2-Fluoro-4-octyloxybenzoic acid
• CAS No.: 128895-76-1
• Molecular Formula: C15H21FO3
• Molecular Weight: 268.32
• Hs Code.: 2918290090
• DSSTox Substance ID: DTXSID60379168
• Nikkaji Number: J3.010.477C
• Wikidata: Q82168856
• Mol file: 128895-76-1.mol

Synonyms:128895-76-1;2-Fluoro-4-octyloxybenzoic acid;2-fluoro-4-octoxybenzoic acid;2-Fluoro-4-n-octyloxybenzoic acid;2-FLUORO-4-(N-OCTYLOXY)BENZOIC ACID;2-fluoro-4-(octyloxy)benzoic acid;Benzoic acid, 2-fluoro-4-(octyloxy)-;SCHEMBL1583118;DTXSID60379168;Benzoicacid,2-fluoro-4-(octyloxy)-;2-Fluoro-4-octyloxybenzoic acid 97%;AKOS015910961

Chemical Property of 2-Fluoro-4-octyloxybenzoic acid

Chemical Property:

• Boiling Point: 364 °C at 760 mmHg
• Flash Point: 174 °C
• PSA: 46.53000
• Density: 1.091 g/cm³
• LogP: 4.26320
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 268.14747269
• Heavy Atom Count: 19
• Complexity: 258

Purity/Quality:

98%min ^*data from raw suppliers

2-FLUORO-4-(N-OCTYLOXY)BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)O)F

Technology Process of 2-Fluoro-4-octyloxybenzoic acid

There total 4 articles about 2-Fluoro-4-octyloxybenzoic 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:

carbon dioxide (124-38-9,18923-20-1) + 1-Bromo-3-fluoro-4-octyloxybenzene (119259-26-6) → 4-octyloxy-2-fluorobenzoic acid (128895-76-1)

Guidance literature:

1-Bromo-3-fluoro-4-octyloxybenzene; With magnesium; In tetrahydrofuran; for 1h; Heating / reflux;

carbon dioxide; In tetrahydrofuran; at -20 - 20 ℃;

With hydrogenchloride; water; In tetrahydrofuran; at 0 ℃;

Reference yield:

1-bromo-octane (111-83-1) → 4-octyloxy-2-fluorobenzoic acid (128895-76-1)

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:

1-(2-fluoro-4-hydroxyphenyl)ethanone (98619-07-9) → 4-octyloxy-2-fluorobenzoic acid (128895-76-1)

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

upstream raw materials:

fluoro-4-octyloxyacetophenone

1-bromo-octane

1-(2-fluoro-4-hydroxyphenyl)ethanone

carbon dioxide

Downstream raw materials:

C₁₀₈H₁₂₆F₆O₁₈

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.