3-Fluoro-4-methylbenzoyl chloride

Base Information

• Chemical Name: 3-Fluoro-4-methylbenzoyl chloride
• CAS No.: 59189-97-8
• Molecular Formula: C8H6ClFO
• Molecular Weight: 172.586
• Hs Code.: 29163990
• European Community (EC) Number: 642-551-5
• DSSTox Substance ID: DTXSID50370548
• Wikidata: Q82157689
• Mol file: 59189-97-8.mol

Synonyms:3-Fluoro-4-methylbenzoyl chloride;59189-97-8;MFCD00671774;3-Fluoro-4-Methyl-Benzoyl Chloride;SCHEMBL925050;DTXSID50370548;DPWCZSXNEGNALT-UHFFFAOYSA-N;3-Fluoro-4-methyl benzoyl chloride;3-fluoranyl-4-methyl-benzoyl chloride;AKOS005257918;PS-10790;FT-0615693;3-Fluoro-4-methylbenzoyl chloride, AldrichCPR;F81533;A832201

Chemical Property of 3-Fluoro-4-methylbenzoyl chloride

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.0963mmHg at 25°C
• Refractive Index: 1.531-1.533
• Boiling Point: 223.4 °C at 760 mmHg
• Flash Point: 88.9 °C
• PSA: 17.07000
• Density: 1.265 g/cm³
• LogP: 2.51310
• Sensitive.: Moisture Sensitive
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.0091207
• Heavy Atom Count: 11
• Complexity: 160

Purity/Quality:

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

3-Fluoro-4-methylbenzoylchloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-29-14
• Safety Statements: 45-36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)Cl)F

Technology Process of 3-Fluoro-4-methylbenzoyl chloride

There total 2 articles about 3-Fluoro-4-methylbenzoyl chloride 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:

3-fluoro-4-methyl-benzoic acid (350-28-7) → 3-fluoro-4-methylbenzoic acid chloride (59189-97-8)

Guidance literature:

With thionyl chloride; for 1.66667h; Heating;

DOI:10.1021/jm960799i

Reference yield:

oxalyl dichloride (79-37-8) + 3-fluoro-4-methyl-benzoic acid (350-28-7) → 3-fluoro-4-methylbenzoic acid chloride (59189-97-8)

Guidance literature:

With N,N-dimethyl-formamide; In diethyl ether; at 20 ℃;

Reference yield: 100.0%

3-fluoro-4-methylbenzoic acid chloride (59189-97-8) → 2-fluoro-4-cyanotoluene (170572-49-3)

Guidance literature:

With triethylamine; trifluoroacetyl chloride; In dichloromethane; at 0 ℃; for 1h;

DOI:10.1021/jm960799i

upstream raw materials:

3-fluoro-4-methyl-benzoic acid

oxalyl dichloride

Downstream raw materials:

2-fluoro-4-cyanotoluene

3-fluoro-4-methylbenzamide

4-Chloromethyl-3-fluoro-benzoyl chloride

(3-{[(RS)-1-(6-benzyl-3-chloro-2-methyl-7-oxo-6,7-dihydro-pyrazolo[1,5-c]pyrimidin-5-yl)-2-methyl-propyl]-[(3-fluoro-4-methyl-phenyl)-carbonyl]-amino}-propyl)-carbamic acid tert-butyl ester

Refernces

• 1、 Amato, George,Roeloffs, Rosemarie,Rigdon, Greg C.,Antonio, Brett,Mersch, Theresa,McNaughton-Smith, Grant,Wickenden, Alan D.,Fritch, Paul,Suto, Mark J.. "N -pyridyl and pyrimidine benzamides as KCNQ2/Q3 potassium channel openers for the treatment of epilepsy". supporting information; experimental part. p. 481 - 484. Retrieved 2011/08/22.
• 2、 -. "FIVE-MEMBERED HETEROCYCLIC DERIVATIVE". Page/Page column 51. . Retrieved 2010/11/08.