2-Fluoro-6-methylbenzoic acid

Base Information

• Chemical Name: 2-Fluoro-6-methylbenzoic acid
• CAS No.: 90259-27-1
• Molecular Formula: C8H7FO2
• Molecular Weight: 154.141
• Hs Code.: 2916399090
• European Community (EC) Number: 630-091-8
• DSSTox Substance ID: DTXSID00541786
• Nikkaji Number: J3.552.672B
• Wikidata: Q72474479
• Mol file: 90259-27-1.mol

Synonyms:2-Fluoro-6-methylbenzoic acid;90259-27-1;2-Fluoro-6-methylbenzoicacid;MFCD06658162;6-fluoro-2-methylbenzoic acid;Benzoic acid, 2-fluoro-6-methyl-;2-fluoro-6-methyl-benzoic acid;2-CARBOXY-3-FLUOROTOLUENE;SCHEMBL544028;DTXSID00541786;WELNSIYTQJSNRP-UHFFFAOYSA-N;CL8048;AKOS005258704;AC-3218;CS-W004739;FS-2195;SY004929;2-fluoro-6-methylbenzoic acid, AldrichCPR;AM20050551;EN300-88858;J-509497;Z600584284

Chemical Property of 2-Fluoro-6-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.007mmHg at 25°C
• Refractive Index: 1.533
• Boiling Point: 257.715 °C at 760 mmHg
• PKA: 2.96±0.31(Predicted)
• Flash Point: 109.662 °C
• PSA: 37.30000
• Density: 1.259 g/cm³
• LogP: 1.83230
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• 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:

97% ^*data from raw suppliers

2-Fluoro-6-methylbenzoic acid 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)F)C(=O)O

Technology Process of 2-Fluoro-6-methylbenzoic acid

There total 3 articles about 2-Fluoro-6-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: 89.0%

trimethylaluminum (75-24-1) + o-fluoro-benzoic acid (445-29-4) → 2-fluoro-6-methylbenzoic acid (90259-27-1)

Guidance literature:

trimethylaluminum; o-fluoro-benzoic acid; With iron(III)-acetylacetonate; 4-(bis(2-(diphenylphosphanyl)phenyl)phosphanyl)-N,N-dimethylaniline; In tetrahydrofuran; 1,2-dimethoxyethane; toluene; at 20 ℃; Inert atmosphere; Schlenk technique;

With 2,3-dichlorobutane; In tetrahydrofuran; 1,2-dimethoxyethane; toluene; at 70 ℃; for 24h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1021/jacs.6b06908

Reference yield:

2-(2-fluoro-6-methylphenyl)-4,4-dimethyl-4,5-dihydrooxazole (197516-56-6) → 2-fluoro-6-methylbenzoic acid (90259-27-1)

Guidance literature:

With hydrogenchloride; In water; Heating / reflux;

Reference yield:

C13H17FNO(1+)*I(1-) → 2-fluoro-6-methylbenzoic acid (90259-27-1)

Guidance literature:

C₁₃H₁₇FNO⁽¹⁺⁾*I^(1-); With sodium hydroxide; water; In methanol; for 6h; Heating / reflux;

In water; pH=1; Acidic aqueous solution;

upstream raw materials:

2-(2-fluoro-6-methylphenyl)-4,4-dimethyl-4,5-dihydrooxazole

trimethylaluminum

o-fluoro-benzoic acid

Downstream raw materials:

(6-fluoro-2-methyl-3-nitrobenzoic acid)

2-fluoro-6-methylbenzoyl chloride

6-fluoro-3-iodo-2-methylbenzoic acid

methyl 6-fluoro-2-methyl-3-nitrobenzoate