Methyl 3-(4-fluorophenyl)prop-2-ynoate

Base Information

• Chemical Name: Methyl 3-(4-fluorophenyl)prop-2-ynoate
• CAS No.: 42122-44-1
• Molecular Formula: C10H7FO2
• Molecular Weight: 178.163
• European Community (EC) Number: 818-554-4
• DSSTox Substance ID: DTXSID001224497
• Nikkaji Number: J2.231.390H
• Mol file: 42122-44-1.mol

Synonyms:Methyl 3-(4-fluorophenyl)prop-2-ynoate;42122-44-1;methyl 3-(4-fluorophenyl)propiolate;(4-fluoro-phenyl)-propynoic acid methyl ester;SCHEMBL124923;methyl 4-fluorophenylpropiolate;2-Propynoic acid, 3-(4-fluorophenyl)-, methyl ester;RXGVUTFSIPIPDU-UHFFFAOYSA-N;DTXSID001224497;Methyl 3-(4fluorophenyl)propiolate;methyl3-(4-fluorophenyl)propiolate;methyl 3-(4-fluorophenyl)propynoate;MFCD13191989;AKOS005266590;BS-16821;(4-fluorophenyl)propynoic acid methyl ester;CS-0163429;3-(4-Fluorophenyl)propiolic acid methyl ester;EN300-300625;F15255

Chemical Property of Methyl 3-(4-fluorophenyl)prop-2-ynoate

Chemical Property:

• Vapor Pressure: 0.031mmHg at 25°C
• Boiling Point: 243.797oC at 760 mmHg
• Flash Point: 98.375oC
• PSA: 26.30000
• Density: 1.209g/cm3
• LogP: 1.35020
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.04300762
• Heavy Atom Count: 13
• Complexity: 240

Purity/Quality:

97% ^*data from raw suppliers

methyl3-(4-fluorophenyl)prop-2-ynoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C#CC1=CC=C(C=C1)F

Technology Process of Methyl 3-(4-fluorophenyl)prop-2-ynoate

There total 22 articles about Methyl 3-(4-fluorophenyl)prop-2-ynoate 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: 99.0%

C34H44AuF2NP(1+)*F6Sb(1-) + propynoic acid methyl ester (922-67-8) → methyl 3-(4-fluorophenyl)propiolate (42122-44-1) + C32H43AuNO2P*F6Sb(1-)*H(1+)

Guidance literature:

In dichloromethane; at 25 ℃; for 1h; Glovebox;

DOI:10.1002/anie.202009359

Reference yield: 91.0%

methyl 4-fluorobenzoyl acetate (63131-29-3) → methyl 3-(4-fluorophenyl)propiolate (42122-44-1)

Guidance literature:

Reference yield: 85.0%

methyl 3-bromopropiolate (23680-40-2) + 4-flourophenylmagnesium bromide (352-13-6) → methyl 3-(4-fluorophenyl)propiolate (42122-44-1)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; copper dichloride; In tetrahydrofuran; at 0 ℃; for 1.3h; Inert atmosphere;

DOI:10.1002/anie.200905816

upstream raw materials:

methyl chloroformate

1-(4-fluorophenyl)-2-trimethylsilylacetylene

4-fluorobenzoyl chloride

methyl (triphenylphosphoranylidene)acetate

Downstream raw materials:

5-(4-fluorophenyl)-1-methyl-1, 2-dihydropyrazol-3-one

dimethyl 3-(4-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate

5-cyclopropyl-2-(4-fluorophenyl)-6-(N-isopentylmethylsulfonamido)pyrazolo[1,5-a]pyridine-3-carboxylic acid

N-(3-bromo-5-cyclopropyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-6-yl)-N-isopentylmethanesulfonamide