3-Chloro-4-fluorophenol

Base Information

• Chemical Name: 3-Chloro-4-fluorophenol
• CAS No.: 2613-23-2
• Molecular Formula: C6H4ClFO
• Molecular Weight: 146.549
• Hs Code.: 29081990
• European Community (EC) Number: 220-042-5
• DSSTox Substance ID: DTXSID70180762
• Nikkaji Number: J192.119C
• Wikidata: Q72451038
• Mol file: 2613-23-2.mol

Synonyms:3-Chloro-4-fluorophenol;2613-23-2;Phenol, 3-chloro-4-fluoro-;EINECS 220-042-5;3-chloro-4-fluoro-phenol;3-chloro4-fluorophenol;3-chloro-4-luorophenol;SCHEMBL232552;3-Chloro-4-fluorophenol, 97%;3-Chloro-4-fluorophenol, 98%;DTXSID70180762;3-CHLORO-4-FLUORO PHENOL;CHEBI:194666;MFCD00002257;AKOS000119338;AC-3773;AM61417;CS-W007874;PS-8941;FT-0615395;EN300-20304;W-107198;Z104477690

Chemical Property of 3-Chloro-4-fluorophenol

Chemical Property:

• Appearance/Colour: Cream-colored to brown solid
• Melting Point: 38-40 °C(lit.)
• Boiling Point: 225 °C at 760 mmHg
• PKA: 9.01±0.18(Predicted)
• Flash Point: 108.9 °C
• PSA: 20.23000
• Density: 1.408 g/cm³
• LogP: 2.18470
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 145.9934706
• Heavy Atom Count: 9
• Complexity: 99.1

Purity/Quality:

99% ^*data from raw suppliers

3-Chloro-4-fluorophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-37/39-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1O)Cl)F
• Uses: 3-Chloro-4-fluorophenol post-translationally stabilizes survival motor neuron protein for treatment of spinal muscular atrophy. 3-Chloro-4-fluorophenol has been used in the preparation of 3-chloro-4-fluoro-2′-methoxycarbonyldiphenyl ether required for the synthesis of flavone and xanthone derivatives.

Technology Process of 3-Chloro-4-fluorophenol

There total 3 articles about 3-Chloro-4-fluorophenol 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: 95.3%

4-chloro-2,5-difluoro-benzoic acid (132794-07-1) → 3-chloro-4-fluorophenol (2613-23-2)

Guidance literature:

With water; sodium hydroxide; In 2-methyltetrahydrofuran; at 110 - 145 ℃; for 24h; Sealed tube;

Reference yield:

3-chloro-4-fluorophenylamine (367-21-5) → 3-chloro-4-fluorophenol (2613-23-2)

Guidance literature:

With sulfuric acid; sodium nitrite; Erhitzen des Reaktionsgemisches mit Kupfer(II)-sulfat und wss. Schwefelsaeure auf 180grad;

DOI:10.1021/ja01510a021

Reference yield:

1-bromo-3-chloro-4-fluorobenzene (60811-21-4) → 3-chloro-4-fluorophenol (2613-23-2)

Guidance literature:

With N¹,N²-bis(thiophen-2-ylmethyl)oxalamide; caesium carbonate; copper(I) bromide; sodium hydroxide; In water; dimethyl sulfoxide; at 85 ℃; for 20h; Reagent/catalyst; Temperature; chemoselective reaction; Glovebox; Schlenk technique; Sealed tube; Inert atmosphere;

DOI:10.1002/cctc.201900393

upstream raw materials:

3-chloro-4-fluorophenylamine

1-bromo-3-chloro-4-fluorobenzene

4-chloro-2,5-difluoro-benzoic acid

Downstream raw materials:

2-(3-Chloro-4-fluoro-phenoxy)-5-nitro-thiophene

2,3-dichloro-4-fluoro-phenol

2,5-dichloro-4-fluoro-phenol

4-(3-chloro-4-fluorophenoxy)-6,7-dimethoxyquinazoline

Refernces

• 1、 Chan, Vincent S.,Krabbe, Scott W.,Li, Changfeng,Sun, Lijie,Liu, Yue,Nett, Alex J.. "Identification of an Oxalamide Ligand for Copper-Catalyzed C?O Couplings from a Pharmaceutical Compound Library". . . Retrieved 2019/04/30.