3-Fluorobenzoic acid

Base Information

• Chemical Name: 3-Fluorobenzoic acid
• CAS No.: 455-38-9
• Molecular Formula: C7H5FO2
• Molecular Weight: 140.114
• Hs Code.: 29163900
• European Community (EC) Number: 207-248-0
• NSC Number: 10320
• UNII: ELG54JFF34
• DSSTox Substance ID: DTXSID4060020
• Nikkaji Number: J47.806G
• Wikipedia: 3-Fluorobenzoic acid,3-Fluorobenzoic_acid
• Wikidata: Q18472686
• Metabolomics Workbench ID: 53736
• ChEMBL ID: CHEMBL302365
• Mol file: 455-38-9.mol

Synonyms:3-fluorobenzoate;3-fluorobenzoic acid;3-fluorobenzoic acid, cobalt (+2) salt;3-fluorobenzoic acid, copper (+2) salt, trihydrate;meta-fluorobenzoic acid

Chemical Property of 3-Fluorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.0109mmHg at 25°C
• Melting Point: 122-124 °C(lit.)
• Boiling Point: 251.1 °C at 760 mmHg
• PKA: 3.86(at 25℃)
• Flash Point: 105.7 °C
• PSA: 37.30000
• Density: 1.319 g/cm³
• LogP: 1.52390
• Storage Temp.: Refrigerator
• Solubility.: 1.5g/l
• Water Solubility.: Very soluble in water.
• XLogP3: 2.2
• 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

3-Fluorobenzoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1=CC(=CC(=C1)F)C(=O)O
• Uses: 3-Fluorobenzoic Acid (cas# 455-38-9) is a compound useful in organic synthesis.

Technology Process of 3-Fluorobenzoic acid

There total 80 articles about 3-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: 98.9%

3-Fluorobenzaldehyde (456-48-4) → 3-fluorobenzoic acid (455-38-9)

Guidance literature:

With potassium ferrate(VI); In neat (no solvent); for 2h; Milling;

DOI:10.1002/anie.201805998

Reference yield: 95.0%

m-Fluorotoluene (352-70-5) → 3-fluorobenzoic acid (455-38-9)

Guidance literature:

With oxygen; pyridinium chlorochromate; In water; at 120 ℃; for 2h; under 45004.5 Torr;

DOI:10.14233/ajchem.2014.16651

Reference yield: 94.0%

3-Fluoro-benzoic acid benzyl ester → 3-fluorobenzoic acid (455-38-9)

Guidance literature:

With palladium diacetate; sodium hydride; In N,N-dimethyl acetamide; at 60 ℃; for 3h; Inert atmosphere;

DOI:10.1021/acscatal.8b00185

upstream raw materials:

m-Fluorotoluene

meta-aminobenzoic acid

3-fluorobenzamide

1-(3-fluorophenyl)ethanone

Downstream raw materials:

5-fluoro-2-nitrobenzoic acid

3-fluoro-2,6-dinitro-benzoic acid

5-fluoro-2,4-dinitro-benzoic acid

3-fluorobenzoyl chloride

Refernces

• 1、 Wang, Chang-Cheng,Zhang, Guo-Xiang,Zuo, Zhi-Wei,Zeng, Rong,Zhai, Dan-Dan,Liu, Feng,Shi, Zhang-Jie. "Photo-induced deep aerobic oxidation of alkyl aromatics". . p. 1487 - 1492. Retrieved 2021/07/10.
• 2、 Wu, Chaolong,Yao, Xiaoquan,Yu, Min,Zhou, Li,Zhu, Li. "Aerobic oxidation of aldehydes to carboxylic acids catalyzed by recyclable ag/c3 n4 catalyst". . p. 167 - 175. Retrieved 2021/03/19.