4-Fluoro-3-methoxybenzoic acid

Base Information

• Chemical Name: 4-Fluoro-3-methoxybenzoic acid
• CAS No.: 82846-18-2
• Molecular Formula: C8H7FO3
• Molecular Weight: 170.14
• Hs Code.: 29189900
• DSSTox Substance ID: DTXSID80344636
• Nikkaji Number: J2.231.783K
• Wikidata: Q72474015
• Mol file: 82846-18-2.mol

Synonyms:4-Fluoro-3-methoxybenzoic acid;82846-18-2;3-methoxy-4-fluorobenzoic acid;Benzoic acid, 4-fluoro-3-methoxy-;MFCD00272134;4-Fluoro-m-anisic Acid;4-fluoranyl-3-methoxy-benzoic acid;4-fluoro-3-methoxy-benzoic acid;SCHEMBL156299;DTXSID80344636;4-Fluoro-3-methoxybenzoic acid #;5-Ethyl-6-methylthiomorpholin-3-one;CL8120;AKOS005063676;AC-3974;CS-W017707;MF-0046;SY013659;4-Fluoro-3-methoxybenzoic acid, AldrichCPR;AM20041220;F0681;FT-0618480;EN300-80743;A818078;A840465;J-515373;Z1201620067

Chemical Property of 4-Fluoro-3-methoxybenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.000376mmHg at 25°C
• Melting Point: 206 °C
• Refractive Index: 1.524
• Boiling Point: 304.8 °C at 760 mmHg
• PKA: 4.02±0.10(Predicted)
• Flash Point: 138.1 °C
• PSA: 46.53000
• Density: 1.307 g/cm³
• LogP: 1.53250
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 170.03792224
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

98% ^*data from raw suppliers

4-Fluoro-3-methoxybenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-36:37/38-22
• Safety Statements: 26-36-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C(=O)O)F

Technology Process of 4-Fluoro-3-methoxybenzoic acid

There total 6 articles about 4-Fluoro-3-methoxybenzoic 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: 97.0%

methyl 4-fluoro-3-methoxy-benzoate (74385-37-8) → 4?fluoro-3-methoxybenzoic acid (82846-18-2)

Guidance literature:

With water; sodium hydroxide; In methanol; at 20 ℃; for 4h;

Reference yield: 70.0%

1-fluoro-2-methoxy-4-methylbenzene (63762-78-7) → 4?fluoro-3-methoxybenzoic acid (82846-18-2)

Guidance literature:

With pyridine; potassium permanganate; In water; 1.) 50 deg C, 3 h, 2.) RT, 3 h;

DOI:10.1021/jm00171a014

Reference yield:

2-fluoro-5-methylphenol (63762-79-8) → 4?fluoro-3-methoxybenzoic acid (82846-18-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 84 percent / K₂CO₃ / acetone / 5 h / Heating

2: 70 percent / potassium permanganate, pyridine / H₂O / 1.) 50 deg C, 3 h, 2.) RT, 3 h

With pyridine; potassium permanganate; potassium carbonate; In water; acetone;

DOI:10.1021/jm00171a014

upstream raw materials:

1-fluoro-2-methoxy-4-methylbenzene

2-fluoro-5-methylphenol

3-amino-4-fluorotoluene

methyl 4-fluoro-3-methoxy-benzoate

Downstream raw materials:

2-bromo-4-fluoro-5-methoxy-benzoic acid

1-(4-fluoro-3-methoxy-phenyl)ethanone

1-(4-fluoro-5-methoxy-2-nitrophenyl)ethanone

1-(2-amino-4-fluoro-5-methoxyphenyl)ethan-1-one

Refernces

• 1、 -. "NOVEL COMPOUNDS". Page/Page column 44. . Retrieved 2008/06/13.
• 2、 Claudi, Francesco,Cardellini, Mario,Cingolani, Gian Mario,Piergentili, Alessandro,Pertuzzi, Guidubaldo,Balduini, Walter. "Synthesis and Dopamine Receptor Affinities of 2-(4-fluoro-3-hydroxyphenyl)ethylamine and N-Substituted Derivatives". . p. 2408 - 2412. Retrieved 2007/10/02.