3-Chloro-5-fluorophenylacetic acid

Base Information

• Chemical Name: 3-Chloro-5-fluorophenylacetic acid
• CAS No.: 202001-00-1
• Molecular Formula: C8H6ClFO2
• Molecular Weight: 188.586
• Hs Code.: 29163990
• European Community (EC) Number: 622-384-4
• DSSTox Substance ID: DTXSID90370527
• Nikkaji Number: J905.526F
• Wikidata: Q72451078
• Mol file: 202001-00-1.mol

Synonyms:202001-00-1;3-Chloro-5-fluorophenylacetic acid;2-(3-chloro-5-fluorophenyl)acetic acid;5-chloro-3-fluorophenylacetic acid;(3-Chloro-5-fluorophenyl)acetic acid;BENZENEACETIC ACID, 3-CHLORO-5-FLUORO-;(3-Chloro-5-fluoro-phenyl)-acetic acid;SCHEMBL156863;DTXSID90370527;GFLQMGYDUPLXHZ-UHFFFAOYSA-N;3-Chloro-5-fluorobenzeneacetic acid;3-Chloro-5-fluorophenyl acetic acid;CL8772;MFCD03788475;AKOS015848935;(3-chloro-5-fluoro-phenyl)acetic acid;2-(3-chloro-5-fluorophenyl)aceticacid;AB16023;AC-4527;CS-W008457;PS-8437;AM20060540;FT-0645984;A21802;EN300-223838;W-201762

Chemical Property of 3-Chloro-5-fluorophenylacetic acid

Chemical Property:

• Appearance/Colour: White crystalline powder and chunks
• Vapor Pressure: 0.00143mmHg at 25°C
• Melting Point: 82-87 °C
• Refractive Index: 1.548
• Boiling Point: 284.1 °C at 760 mmHg
• PKA: 3.92±0.10(Predicted)
• Flash Point: 125.6 °C
• PSA: 37.30000
• Density: 1.417 g/cm³
• LogP: 2.10620
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 188.0040353
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

98%min ^*data from raw suppliers

(3-CHLORO-5-FLUOROPHENYL)ACETIC ACID ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1F)Cl)CC(=O)O

Technology Process of 3-Chloro-5-fluorophenylacetic acid

There total 2 articles about 3-Chloro-5-fluorophenylacetic 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: 97.0%

ethyl cyano(3-chloro-5-fluorophenyl)acetate → (3-chloro-5-fluorophenyl)acetic acid (202001-00-1)

Guidance literature:

With sodium hydroxide; at 95 - 100 ℃; for 18h;

DOI:10.1055/s-1997-1385

Reference yield:

1-bromo-3-chloro-5-fluorobenzene (33863-76-2) → (3-chloro-5-fluorophenyl)acetic acid (202001-00-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH, NMP / 2.) from 110 deg C to 115 deg C, 30 h

2: 97 percent / aq. NaOH / 18 h / 95 - 100 °C

With 1-methyl-pyrrolidin-2-one; sodium hydroxide; sodium hydride;

DOI:10.1055/s-1997-1385

Reference yield: 99.0%

(3-chloro-5-fluorophenyl)acetic acid (202001-00-1) + diazomethyl-trimethyl-silane (18107-18-1) → methyl 2-(3-chloro-5-fluorophenyl)acetate (885681-63-0)

Guidance literature:

In methanol; toluene; at 20 ℃; for 0.166667h;

upstream raw materials:

1-bromo-3-chloro-5-fluorobenzene

Downstream raw materials:

methyl 2-(3-chloro-5-fluorophenyl)acetate

C₁₅H₁₆ClFN₄

C₁₂H₉ClFN₅

C₁₅H₁₅ClFN₅

Refernces