2-Fluorobenzoic acid

Base Information

• Chemical Name: 2-Fluorobenzoic acid
• CAS No.: 445-29-4
• Molecular Formula: C7H5FO2
• Molecular Weight: 140.114
• Hs Code.: 29163900
• European Community (EC) Number: 207-158-1
• NSC Number: 10319
• UNII: 64UZ32KOO4
• DSSTox Substance ID: DTXSID1060001
• Nikkaji Number: J26.901H
• Wikipedia: 2-fluorobenzoic acid
• Wikidata: Q27109225
• Metabolomics Workbench ID: 53709
• ChEMBL ID: CHEMBL114383
• Mol file: 445-29-4.mol

Synonyms:2-fluorobenzoate;2-fluorobenzoic acid;2-fluorobenzoic acid, copper (+2) salt;ortho-fluorobenzoic acid

Chemical Property of 2-Fluorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.016mmHg at 25°C
• Melting Point: 122-125 °C
• Boiling Point: 244.7 °C at 760 mmHg
• PKA: 3.27(at 25℃)
• Flash Point: 101.8 °C
• PSA: 37.30000
• Density: 1.319 g/cm³
• LogP: 1.52390
• Storage Temp.: Store below +30°C.
• Solubility.: 7.2g/l
• Water Solubility.: Slightly soluble in water.
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 140.02735756
• Heavy Atom Count: 10
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

2-Fluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 37/38-36/37/38
• Safety Statements: 22-26-28-24/25-37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)F
• Uses: 2-Fluorobenzoic acid is an intermediate of the fungicide tritriazole and meclofenamic acid. 2-Fluorobenzoic acid may be employed in the preparation of zaragozic acid A analogs. It is also used as an organic chemical synthesis intermediate.

Technology Process of 2-Fluorobenzoic acid

There total 81 articles about 2-Fluorobenzoic 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: 96.0%

2-Fluorobenzaldehyde (446-52-6) → o-fluoro-benzoic acid (445-29-4)

Guidance literature:

With formic acid; potassium phosphate monohydrate; C₃₃H₃₄N₄O₂⁽²⁺⁾*2Br^(1-); palladium diacetate; In water; at 80 ℃; for 24h; Schlenk technique; Green chemistry;

DOI:10.1002/jccs.201900396

Reference yield: 95.0%

allyl 2-fluorobenzoate → o-fluoro-benzoic acid (445-29-4)

Guidance literature:

With palladium diacetate; sodium hydride; In N,N-dimethyl acetamide; mineral oil; at 25 ℃; for 4h; Inert atmosphere;

Reference yield: 90.0%

2-Fluorobenzaldehyde (446-52-6) → 2-fluorobenzyl alcohol (446-51-5) + o-fluoro-benzoic acid (445-29-4)

Guidance literature:

With sodium hydroxide; In water; at 25 ℃; for 3.5h;

DOI:10.1039/c5nj02313k

upstream raw materials:

n-butyllithium

fluorobenzene

2-Fluorotoluene

2-fluoro-benzoic acid ethyl ester

Downstream raw materials:

2-Fluorbenzoesaeure-phenylester

2-(2-fluorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

6-(2-fluorobenzoyl)-5-chloro-2-benzoxazolinone

methyl 2-fluorobenzoate

Refernces

• 1、 Dong, Zhengping,Fang, Jian,Li, Boyang,Xu, Dan,Zhang, Fengwei,Zhao, Hong,Zhu, Hanghang. "Atomically Dispersed Co Clusters Anchored on N-doped Carbon Nanotubes for Efficient Dehydrogenation of Alcohols and Subsequent Conversion to Carboxylic Acids". . p. 4536 - 4545. Retrieved 2021/09/22.
• 2、 Huo, Jie,Xiong, Daokai,Xu, Jun,Yue, Xiaoguang,Zhang, Pengfei,Zhang, Yilan. "Selective oxidation of alkenes to carbonyls under mild conditions". supporting information. p. 5549 - 5555. Retrieved 2021/08/16.