3-Chloro-4-fluorophenylacetic acid

Base Information

• Chemical Name: 3-Chloro-4-fluorophenylacetic acid
• CAS No.: 705-79-3
• Molecular Formula: C8H6ClFO2
• Molecular Weight: 188.586
• Hs Code.: 2916399090
• European Community (EC) Number: 642-513-8
• DSSTox Substance ID: DTXSID90378669
• Wikidata: Q72451086
• Mol file: 705-79-3.mol

Synonyms:3-Chloro-4-fluorophenylacetic acid;705-79-3;2-(3-chloro-4-fluorophenyl)acetic acid;MFCD01631555;(3-chloro-4-fluorophenyl)acetic acid;SCHEMBL869116;DTXSID90378669;WGODGMOMOMNTRN-UHFFFAOYSA-N;AKOS005257944;AC-9781;CS-W016774;DS-0694;PB47622;PS-8435;SY019212;AM20060374;FT-0632854;EN300-192608;(3-Chloro-4-fluorophenyl)acetic acid, AldrichCPR;J-512229;Z362118814

Chemical Property of 3-Chloro-4-fluorophenylacetic acid

Chemical Property:

• Vapor Pressure: 0.000451mmHg at 25°C
• Melting Point: 55-58°C
• Refractive Index: 1.548
• Boiling Point: 302 °C at 760 mmHg
• PKA: 4.09±0.10(Predicted)
• Flash Point: 136.4 °C
• PSA: 37.30000
• Density: 1.417 g/cm³
• LogP: 2.10620
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform, DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2
• 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% ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CC(=O)O)Cl)F
• Uses: 3-Chloro-4-fluorophenylacetic Acid is a useful intermediate for organic synthesis.

Technology Process of 3-Chloro-4-fluorophenylacetic acid

There total 5 articles about 3-Chloro-4-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: 19.0%

→ 2-(3-chloro-4-fluorophenyl)acetic acid (705-79-3)

Guidance literature:

With potassium phosphate; tri-1-napthylphosphine; palladium diacetate; tris-(o-tolyl)phosphine; In tetrahydrofuran; at 20 ℃; Sealed tube; Inert atmosphere;

With lithium hydroxide; In tetrahydrofuran; at 20 ℃;

Reference yield:

1-chloro-2-fluorobenzene (348-51-6) → 2-(3-chloro-4-fluorophenyl)acetic acid (705-79-3)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / CS₂

2: (i) sulfur, Mor, (ii) aq. H₂SO₄, AcOH

With aluminium trichloride; In carbon disulfide;

DOI:10.1021/jo01351a050

Reference yield:

2-chloro-4-(chloromethyl)-1-fluorobenzene (2994-69-6) → 2-(3-chloro-4-fluorophenyl)acetic acid (705-79-3)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol

2: aq. H₂SO₄, AcOH

With sulfuric acid; acetic acid; In methanol;

DOI:10.1021/jo01351a050

upstream raw materials:

2-(3-chloro-4-fluorophenyl)acetonitrile

3-chloro-4-fluoroacetophenone

1-chloro-2-fluorobenzene

2-chloro-4-(chloromethyl)-1-fluorobenzene

Downstream raw materials:

C₉H₈ClFO₂

Refernces