3-Chloro-4-fluorophenetole

Base Information

• Chemical Name: 3-Chloro-4-fluorophenetole
• CAS No.: 289039-45-8
• Molecular Formula: C8H8ClFO
• Molecular Weight: 174.5999
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID80378653
• Wikidata: Q82168161
• Mol file: 289039-45-8.mol

Synonyms:3-Chloro-4-fluorophenetole;2-chloro-4-ethoxy-1-fluorobenzene;289039-45-8;Benzene, 2-chloro-4-ethoxy-1-fluoro-;SCHEMBL1359316;DTXSID80378653;FBCRDQDDPKYKBM-UHFFFAOYSA-N;MFCD00672984;AKOS006230561;2-chloranyl-4-ethoxy-1-fluoranyl-benzene;CS-0190540;FT-0659421;E89502;A819669

Chemical Property of 3-Chloro-4-fluorophenetole

Chemical Property:

• Vapor Pressure: 0.157mmHg at 25°C
• Refractive Index: 1.492
• Boiling Point: 221.7 °C at 760 mmHg
• Flash Point: 87.9 °C
• PSA: 9.23000
• Density: 1.195 g/cm³
• LogP: 2.87780
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 174.0247707
• Heavy Atom Count: 11
• Complexity: 121

Purity/Quality:

98%Min ^*data from raw suppliers

2-Chloro-4-ethoxy-1-fluorobenzene 97% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC(=C(C=C1)F)Cl

Technology Process of 3-Chloro-4-fluorophenetole

There total 1 articles about 3-Chloro-4-fluorophenetole 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:

diethyl sulfate (64-67-5) + 3-chloro-4-fluorophenol (2613-23-2) → 2-Chloro-4-ethoxy-1-fluorobenzene (289039-45-8)

Guidance literature:

With potassium carbonate; In acetone; for 3h; Reflux;

Reference yield:

2-Chloro-4-ethoxy-1-fluorobenzene (289039-45-8) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 2-Chloro-6-ethoxy-3-fluorobenzaldehyde (1350322-54-1)

Guidance literature:

2-Chloro-4-ethoxy-1-fluorobenzene; With lithium diisopropyl amide; In tetrahydrofuran; n-heptane; ethylbenzene; at -78 ℃; for 0.116667h;

N,N-dimethyl-formamide; In tetrahydrofuran; n-heptane; ethylbenzene; at -60 ℃; for 0.666667h;

With water; ammonium chloride; In tetrahydrofuran; n-heptane; ethylbenzene;

Reference yield:

2-Chloro-4-ethoxy-1-fluorobenzene (289039-45-8) → 5-Bromo-3-[1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine (1350322-50-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: lithium diisopropyl amide / n-heptane; tetrahydrofuran; ethylbenzene / 0.12 h / -78 °C

1.2: 0.67 h / -60 °C

2.1: potassium hydroxide / methanol / 48 h / 20 °C

3.1: boron trifluoride diethyl etherate / tetrahydrofuran / 1 h / -78 °C

3.2: 12 h / 50 °C

With boron trifluoride diethyl etherate; potassium hydroxide; lithium diisopropyl amide; In tetrahydrofuran; methanol; n-heptane; ethylbenzene;

upstream raw materials:

diethyl sulfate

3-chloro-4-fluorophenol

Downstream raw materials:

5-Bromo-3-[1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine

5-Bromo-3-[(2-chloro-6-ethoxy-3-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine

2-Chloro-6-ethoxy-3-fluorobenzaldehyde

5-Bromo-3-[(1S)-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine

Refernces