3-Fluorocatechol

Base Information

• Chemical Name: 3-Fluorocatechol
• CAS No.: 363-52-0
• Molecular Formula: C6H5FO2
• Molecular Weight: 128.103
• Hs Code.: 29081990
• European Community (EC) Number: 609-233-8
• DSSTox Substance ID: DTXSID50189839
• Nikkaji Number: J100.369K
• Wikidata: Q27120383
• ChEMBL ID: CHEMBL1230120
• Mol file: 363-52-0.mol

Synonyms:3-Fluorocatechol;363-52-0;3-Fluorobenzene-1,2-diol;1,2-Benzenediol, 3-fluoro-;3-Fluoro-1,2-dihydroxybenzene;Pyrocatechol, 3-fluoro-;1,2-Dihydroxy-3-fluoroBenzene;3-Fluoro-1,2-benzenediol;MFCD00042582;C6H5FO2;2,3-Dihydroxyfluorobenzene;CHEBI:39876;3FA;1-Fluoro-2,3-dihydroxybenzene;3-Fluorocatechol, 99%;3-fluoro-benzene-1,2-diol;SCHEMBL69014;3-Fluoro-1,2-benzenediol #;Benzen-1,2-diol, 3-fluoro-;CHEMBL1230120;DXOSJQLIRGXWCF-UHFFFAOYSA-;DTXSID50189839;CL8492;AKOS005063857;CS-W007482;PS-9161;BP-10908;AM20060899;F0282;FT-0615672;EN300-96038;A19880;J-512548;Q27120383;F0001-1039

Chemical Property of 3-Fluorocatechol

Chemical Property:

• Appearance/Colour: light beige to light brown-grey crystalline powder
• Vapor Pressure: 1.19mmHg at 25°C
• Melting Point: 71-73 °C(lit.)
• Refractive Index: 1.388
• Boiling Point: 218.4 °C at 760 mmHg
• PKA: 8.54±0.10(Predicted)
• Flash Point: 85.9 °C
• PSA: 40.46000
• Density: 1.415 g/cm³
• LogP: 1.23690
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Sensitive.: Light Sensitive
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 128.02735756
• Heavy Atom Count: 9
• Complexity: 97.1

Purity/Quality:

99% ^*data from raw suppliers

3-Fluorocatechol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C, Xi
• Hazard Codes: C,Xi
• Statements: 20/21/22-34
• Safety Statements: 26-27-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)F)O)O
• Uses: 3-Fluorocatechol is a fluorinated catechol used in the preparation of synthetic humic acid as well as an intermediate in the preparation of 3-fluoroveratrole.

Technology Process of 3-Fluorocatechol

There total 26 articles about 3-Fluorocatechol 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: 92.0%

6-fluoro-3,4-dihydro-2H-benzo[b]1,4-dioxepine (1446354-13-7) → 3-fluorocatechol (363-52-0)

Guidance literature:

With aluminum (III) chloride; In benzene; for 1h; Reflux;

DOI:10.1055/s-0032-1318332

Reference yield: 90.0%

cis-3-fluorocyclohexa-3,5-diene-1,2-diol (86944-77-6,131101-27-4) → 3-fluorocatechol (363-52-0)

Guidance literature:

With oxygen; palladium on activated charcoal; In methanol; at 30 ℃; for 72h; under 760.051 Torr;

DOI:10.1002/adsc.200600437

Reference yield: 78.0%

2-fluoro-6-iodophenol (28177-50-6) → 3-fluorocatechol (363-52-0)

Guidance literature:

2-fluoro-6-iodophenol; With potassium hydroxide; water; for 8h; Heating / reflux;

With hydrogenchloride; water; at 20 ℃; pH=2 - 3;

upstream raw materials:

1-fluoro-2,3-dimethoxybenzene

2-fluoro-6-methoxyphenol

1,2,3-trifluorobenzene

3-fluorosalicylaldehyde

Downstream raw materials:

2-chloro-4-fluoro-1,3,2-benzodioxaphosphole

C₁₀H₁₁O₂F

2,3-diethoxyfluorobenzene

4-fluoro-2,2-diphenyl-benzo[1,3]dioxole

Refernces

• 1、 -. "Method for promoting iron-catalyzed oxidation of aromatic compound carbon - hydrogen bond to synthesize phenol by ligand". Paragraph 0088-0089; 0128. . Retrieved 2021/09/21.
• 2、 -. "Phenol compound ortho-position direct fluorination method". Paragraph 0064-0066. . Retrieved 2020/04/17.