5-Fluoro-2-methylbenzoic acid

Base Information

• Chemical Name: 5-Fluoro-2-methylbenzoic acid
• CAS No.: 33184-16-6
• Molecular Formula: C8H7FO2
• Molecular Weight: 154.141
• Hs Code.: 29163990
• DSSTox Substance ID: DTXSID10954803
• Wikidata: Q72474473
• Mol file: 33184-16-6.mol

Synonyms:5-Fluoro-2-methylbenzoic acid;33184-16-6;Benzoic acid, 5-fluoro-2-methyl-;2-methyl-5-fluorobenzoic acid;5-Fluoro-o-toluic acid;3-Fluoro-6-methylbenzoic acid;MFCD00042294;Benzoicacid, 5-fluoro-2-methyl-;5-Fluoranyl-2-Methyl-Benzoic Acid;5-Fluoro-2-methylbenzoicacid;5-Fluoro-2-Methyl-Benzoic Acid;5-Fluoro-2-methylbenzoato;SCHEMBL145273;5-fluoro-2-methyl benzoic acid;2-Methyl-5-Fluoro Benzoic Acid;DTXSID10954803;BCP15139;5-Fluoro-2-methylbenzoic acid, 99%;AKOS001286715;AC-3244;AM61464;CS-W020687;FS-1034;SY004815;F0844;FT-0620428;EN300-25371;AE-562/43450613;J-019073;J-517518;Z203881854;9TZ

Chemical Property of 5-Fluoro-2-methylbenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.00563mmHg at 25°C
• Melting Point: 130-132 °C(lit.)
• Boiling Point: 262.1 °C at 760 mmHg
• PKA: 3.53±0.25(Predicted)
• Flash Point: 112.3 °C
• PSA: 37.30000
• Density: 1.258 g/cm³
• LogP: 1.83230
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.04300762
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

99% ^*data from raw suppliers

5-Fluoro-2-methylbenzoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)F)C(=O)O
• Uses: 5-Fluoro-2-methylbenzoic acid is used in preparation of novel iminothiazole derivatives as cannabinoid receptor ligands. 5-Fluoro-2-methylbenzoic acid may be used in the preparation of:5-fluoro-3-hydroxy-2-methylbenzoic acid5-fluoro-2-methyl-3-nitrobenzoic acid methyl ester5-fluoro-N,2-dimethylbenzamide

Technology Process of 5-Fluoro-2-methylbenzoic acid

There total 6 articles about 5-Fluoro-2-methylbenzoic 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: 91.0%

(5-fluoro-2-methylphenyl)methanol (22062-54-0) → 5-fluoro-2-methylbenzoic acid (33184-16-6)

Guidance literature:

With potassium hydroxide; In water; at 110 ℃; for 24h; under 7500.75 Torr; Autoclave;

DOI:10.1016/j.chempr.2021.12.001

Reference yield: 59.0%

carbon dioxide (124-38-9,18923-20-1) → 5-fluoro-2-methylbenzoic acid (33184-16-6)

Guidance literature:

2-bromo-4-fluorotoluene; With magnesium; In diethyl ether; for 2h; Heating / reflux;

carbon dioxide; In diethyl ether;

With hydrogenchloride; In water; ethyl acetate;

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + 2-chloro-4-fluorotoluene (452-73-3) → 5-fluoro-2-methylbenzoic acid (33184-16-6)

Guidance literature:

2-chloro-4-fluorotoluene; With magnesium; at 55 ℃; for 11h; Inert atmosphere;

carbon dioxide; With hydrogenchloride; In water; at 0 - 10 ℃; pH=1 - 2;

upstream raw materials:

carbon dioxide

2-chloro-4-fluorotoluene

2-bromo-4-fluorotoluene

4-fluoro-2-iodotoluene

Downstream raw materials:

5-fluoro-2-methylbenzoic acid methyl ester

(5-fluoro-2-methylphenyl)(phenyl)methanone

5-fluoro-2-methyl-3-nitrobenzoic acid methyl ester

N-[3-chloro-4-(5H-pyrrolo[1,2-c][1,3]benzodiazepin-6-(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methylbenzamide

Refernces

• 1、 -. "Preparation method for 2-methyl-5-fluorobenzoic acid". Paragraph 0066; 0067; 0068. . Retrieved 2019/01/04.