(3-Chloro-4-fluorophenoxy)acetic acid

Base Information

• Chemical Name: (3-Chloro-4-fluorophenoxy)acetic acid
• CAS No.: 331-40-8
• Molecular Formula: C8H6 Cl F O3
• Molecular Weight: 204.585
• Hs Code.: 2918990090
• European Community (EC) Number: 843-144-7
• NSC Number: 10229
• DSSTox Substance ID: DTXSID00278823
• Wikidata: Q82010978
• Mol file: 331-40-8.mol

Synonyms:(3-chloro-4-fluorophenoxy)acetic acid;331-40-8;2-(3-chloro-4-fluorophenoxy)acetic acid;NSC10229;(3-Chloro-4-fluoro-phenoxy)-acetic acid;SCHEMBL1576408;DTXSID00278823;BBL013386;MFCD03422202;NSC-10229;STK317902;AKOS000103206;VS-03804;(3-CHLORO-4-FLUOROPHENOXY)ACETICACID;BB 0259710;CS-0215871;EN300-30457;F87907;(3-Chloro-4-fluorophenoxy)acetic acid, AldrichCPR;Z65577990

Chemical Property of (3-Chloro-4-fluorophenoxy)acetic acid

Chemical Property:

• Vapor Pressure: 5.2E-05mmHg at 25°C
• Melting Point: 105 °C(Solv: benzene (71-43-2))
• Boiling Point: 334°Cat760mmHg
• PKA: 3.04±0.10(Predicted)
• Flash Point: 155.8°C
• PSA: 46.53000
• Density: 1.453g/cm³
• LogP: 1.94250
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 203.9989499
• Heavy Atom Count: 13
• Complexity: 188

Purity/Quality:

98%min ^*data from raw suppliers

(3-Chloro-4-fluorophenoxy)aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1OCC(=O)O)Cl)F

Technology Process of (3-Chloro-4-fluorophenoxy)acetic acid

There total 7 articles about (3-Chloro-4-fluorophenoxy)acetic 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%

tert-butyl 2-(3-chloro-4-fluorophenoxy)acetate → 2-(3-chloro-4-fluorophenoxy)acetic acid (331-40-8)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; for 2h;

Reference yield: 80.0%

ethyl 3-chloro-4-fluoro-phenoxyacetate (667437-18-5) → 2-(3-chloro-4-fluorophenoxy)acetic acid (331-40-8)

Guidance literature:

With potassium hydroxide; In water; for 1h; Heating;

DOI:10.1016/j.tet.2004.10.019

Reference yield: 79.0%

3-chloro-4-fluorophenol (2613-23-2) + bromoacetic acid methyl ester (96-32-2) → 2-(3-chloro-4-fluorophenoxy)acetic acid (331-40-8)

Guidance literature:

3-chloro-4-fluorophenol; With potassium hydroxide; In dimethyl sulfoxide; at 20 ℃; for 0.166667h;

bromoacetic acid methyl ester; In dimethyl sulfoxide; at 0 - 20 ℃;

With hydrogenchloride; water; more than 3 stages;

upstream raw materials:

3-chloro-4-fluorophenol

chloroacetic acid

ethyl 3-chloro-4-fluoro-phenoxyacetate

3-chloro-4-fluorophenylamine

Downstream raw materials:

[(3-chloro-4-fluorophenoxyacetyl)(cyano)methylene]triphenylphosphorane

[(3-chloro-4-fluorophenoxyacetyl)(ethoxycarbonyl)methylene]triphenylphosphorane

Refernces

• 1、 -. "NOVEL PYRIDOPYRIMIDINONE COMPOUNDS FOR MODULATING THE CATALYTIC ACTIVITY OF HISTONE LYSINE DEMETHYLASES (KDMS)". . . Retrieved 2016/05/19.
• 2、 -. "Heterocyclic derivatives as modulators of ion channels". Page/Page column 263. . Retrieved 2010/11/29.