4-Chloro-2-fluorotoluene

Base Information

• Chemical Name: 4-Chloro-2-fluorotoluene
• CAS No.: 452-75-5
• Molecular Formula: C7H6ClF
• Molecular Weight: 144.576
• Hs Code.: 29039990
• European Community (EC) Number: 207-210-3
• DSSTox Substance ID: DTXSID10196428
• Nikkaji Number: J196.152G
• Wikidata: Q72451577
• Mol file: 452-75-5.mol

Synonyms:4-Chloro-2-fluorotoluene;452-75-5;4-Chloro-2-fluoro-1-methylbenzene;2-fluoro-4-chlorotoluene;Benzene, 4-chloro-2-fluoro-1-methyl-;EINECS 207-210-3;MFCD00000571;SCHEMBL91418;MKFCYQTVSDCXAQ-UHFFFAOYSA-;AMY8774;DTXSID10196428;4-Chloro-2-fluorotoluene, >=99%;AKOS015850166;AC-7255;CS-W016372;AS-11985;BP-10870;A7139;FT-0618023;EN300-98594;D77788;W-106147

Chemical Property of 4-Chloro-2-fluorotoluene

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 23.4mmHg at 25°C
• Refractive Index: n20/D 1.498(lit.)
• Boiling Point: 156.7 °C at 760 mmHg
• Flash Point: 49 °C
• PSA: 0.00000
• Density: 1.186 g/cm³
• LogP: 2.78750
• Storage Temp.: Flammables area
• Water Solubility.: INSOLUBLE
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 144.0142060
• Heavy Atom Count: 9
• Complexity: 94.9

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Chloro-2-fluorotoluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, F
• Hazard Codes: Xi,F
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39-37/39-36

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)Cl)F
• Uses: 4-Chloro-2-fluorotoluene has been used in the preparation of 4-chloro-2-fluoro-benzylbromide.

Technology Process of 4-Chloro-2-fluorotoluene

There total 3 articles about 4-Chloro-2-fluorotoluene 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: 82.0%

Pd(C5H5N)(C13H8N2SO2C6H4NO2)(C6H3ClCH3) (1063716-83-5) → 4-chloro-2-fluorotoluene (452-75-5)

Guidance literature:

Pd(C₅H₅N)(C₁₃H₈N₂SO₂C₆H₄NO₂)(C₆H₃ClCH₃); With Selectfluor; In acetonitrile; at 50 ℃; for 0.5h;

With pyridine; In acetonitrile; at 23 ℃;

Reference yield:

(5-chloro-2-methylphenyl)boronic acid (148839-33-2) → 4-chloro-2-fluorotoluene (452-75-5)

Guidance literature:

(5-chloro-2-methylphenyl)boronic acid; With C₂₇H₂₃N₄O₆PdS; potassium carbonate; In methanol; benzene; at 23 ℃; for 10h;

With Selectfluor; In acetonitrile; at 50 ℃; for 0.5h;

DOI:10.1002/anie.200802164

Reference yield:

→ 4-chloro-2-fluorotoluene (452-75-5)

Guidance literature:

upstream raw materials:

(5-chloro-2-methylphenyl)boronic acid

Pd(C₅H₅N)(C₁₃H₈N₂SO₂C₆H₄NO₂)(C₆H₃ClCH₃)

Downstream raw materials:

4-(3-fluoro-4-methylphenyl)pyridine

(2-Chloro-4-fluoro-5-methyl-phenyl)-(3-nitro-phenyl)-methanone

2-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)ethanone

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

Refernces

• 1、 Furuya, Takeru,Kaiser, Hanns Martin,Ritter, Tobias. "Palladium-mediated fluorination of arylboronic acids". supporting information; experimental part. p. 5993 - 5996. Retrieved 2009/03/11.