3-Fluoro-2-methylbenzoic acid

Base Information

• Chemical Name: 3-Fluoro-2-methylbenzoic acid
• CAS No.: 699-90-1
• Molecular Formula: C8H7FO2
• Molecular Weight: 154.141
• Hs Code.: 2916399090
• European Community (EC) Number: 629-980-3
• NSC Number: 60050
• DSSTox Substance ID: DTXSID40289271
• Nikkaji Number: J2.777.243I
• Wikidata: Q72474456
• Mol file: 699-90-1.mol

Synonyms:3-Fluoro-2-methylbenzoic acid;699-90-1;3-Fluoro-2-methyl-Benzoic acid;2-methyl-3-fluoro benzoic acid;Benzoic acid, 3-fluoro-2-methyl-;MFCD00075246;2-methyl-3-fluorobenzoic acid;3-Fluoro-2-methylbenzoicacid;6-Fluortoluylsaure;NSC60050;SCHEMBL504015;DTXSID40289271;BBL100623;CL8085;NSC 60050;NSC-60050;STL554417;3-Fluoro-2-methylbenzoic acid, 99%;AKOS005254723;AC-3977;CS-W009095;FS-2196;SY017155;2-(3-FLUORO-PHENYL)-1H-IMIDAZOLE;A9250;AM20050126;FT-0632839;EN300-125899;J-512459;Z1255399123

Chemical Property of 3-Fluoro-2-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.00594mmHg at 25°C
• Melting Point: 158-160 °C(lit.)
• Refractive Index: 1.532
• Boiling Point: 261.2 °C at 760 mmHg
• PKA: 3.61±0.10(Predicted)
• Flash Point: 111.8 °C
• PSA: 37.30000
• Density: 1.258 g/cm³
• LogP: 1.83230
• Storage Temp.: Sealed in dry,Room Temperature
• 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

3-Fluoro-2-methylbenzoic acid ^*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: CC1=C(C=CC=C1F)C(=O)O
• Uses: 3-Fluoro-2-methylbenzoic acid was used in the GC-MS detection of metabolites from cell cultures containing 6-fluoro-3-methylphenol.

Technology Process of 3-Fluoro-2-methylbenzoic acid

There total 5 articles about 3-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: 90.0%

metallic magnesium powder + 2-chloro-6-fluorotoluene (443-83-4) + isopropyl bromide (75-26-3) → 3-fluoro-2-methylbenzoic acid (699-90-1)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water;

Reference yield: 74.0%

3-fluorobenzoic acid (455-38-9) + methyl iodide (74-88-4) → 3-fluoro-2-methylbenzoic acid (699-90-1)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; sec.-butyllithium; In tetrahydrofuran; 1.) -90 deg C, 30 min, 2.) -78 deg C;

Reference yield:

3-fluoro-o-xylene (443-82-3) → 3-fluoro-2-methylbenzoic acid (699-90-1)

Guidance literature:

With nitric acid;

DOI:10.1021/jo01067a042

upstream raw materials:

3-fluoro-o-xylene

3-fluorobenzoic acid

methyl iodide

2,3-Dimethylaniline

Downstream raw materials:

3-fluoro-2-methylaniline

ethyl 2-(bromomethyl)-3-fluorobenzoate

ethyl 3-fluoro-2-methylbenzoate

Refernces

• 1、 Bennetau, Bernard,Mortier, Jacques,Moyroud, Joel,Guesnet, Jean-Luc. "Directed lithiation of unprotected benzoic acids". . p. 1265 - 1272. Retrieved 2007/10/02.