Ethyl 4-fluorobenzoate

Base Information

• Chemical Name: Ethyl 4-fluorobenzoate
• CAS No.: 451-46-7
• Molecular Formula: C9H9FO2
• Molecular Weight: 168.168
• Hs Code.: 29163900
• European Community (EC) Number: 207-194-8
• NSC Number: 190692
• UNII: 2X65353N8G
• DSSTox Substance ID: DTXSID6060006
• Nikkaji Number: J54J
• Wikidata: Q63395256
• Mol file: 451-46-7.mol

Synonyms:Ethyl 4-fluorobenzoate;451-46-7;4-Fluorobenzoic acid ethyl ester;Ethyl p-fluorobenzoate;Benzoic acid, 4-fluoro-, ethyl ester;p-Fluorobenzoic acid, ethyl ester;Benzoic acid, p-fluoro-, ethyl ester;MFCD00000351;4-fluoro-benzoic acid ethyl ester;EINECS 207-194-8;NSC 190692;NSC-190692;ETHYL4-FLUOROBENZOATE;ethyl-4-fluorobenzoate;ethyl 4-fluoro-benzoate;Ethyl para-fluorobenzoate;4-Fluorobenzoic acid ethyl;SCHEMBL62862;Ethyl 4-fluorobenzoate, 99%;DTXSID6060006;4-fluoro benzoic acid ethyl ester;4-Fluorobenzoic acid, ethyl ester;AB9272;NSC190692;AKOS004911144;2X65353N8G;CS-W017810;PS-8725;AC-15551;SY003268;PARA-FLUOROBENZOIC ACID ETHYL ESTER;AM20060907;F0203;FT-0618510;W-106162;Q63395256;F0001-1223

Chemical Property of Ethyl 4-fluorobenzoate

Chemical Property:

• Appearance/Colour: colorless transparent liquid
• Vapor Pressure: 0.191mmHg at 25°C
• Melting Point: 25-27 °C
• Refractive Index: n20/D 1.486(lit.)
• Boiling Point: 210.6 °C at 760 mmHg
• Flash Point: 81.1 °C
• PSA: 26.30000
• Density: 1.135 g/cm³
• LogP: 2.00240
• Storage Temp.: Store below +30°C.
• Water Solubility.: 1.485-1.487
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.05865769
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 4-fluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xi
• Hazard Codes: F,Xi
• Statements: 36/37/38
• Safety Statements: 23-24/25-25-24

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)F
• Uses: Ethyl 4-fluorobenzoate may be used in the synthesis of 4,4′-(1,4-piperazinediyl) bisbenzoic acid ethyl ester.

Technology Process of Ethyl 4-fluorobenzoate

There total 45 articles about Ethyl 4-fluorobenzoate 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%

4-Fluorobenzoic acid (456-22-4) + boron trifluoride diethyl etherate (109-63-7) → 4-fluorobenzoic acid ethyl ester (451-46-7)

Guidance literature:

at 120 ℃; for 4h;

DOI:10.4314/bcse.v32i2.16

Reference yield: 98.0%

ethanol (64-17-5) + 4-fluorobenzoyl chloride (403-43-0) → 4-fluorobenzoic acid ethyl ester (451-46-7)

Guidance literature:

With triethylamine; at 0 - 20 ℃; for 7h;

Reference yield: 97.0%

ethyl trifluoroacetate, (383-63-1) + 1-(4-fluorophenyl)-1-pentanone (709-24-0) → 1,1,1-trifluoro-2-hexanone (360-34-9) + 4-fluorobenzoic acid ethyl ester (451-46-7)

Guidance literature:

ethyl trifluoroacetate,; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 0.166667h; Inert atmosphere; Schlenk technique;

1-(4-fluorophenyl)-1-pentanone; In tetrahydrofuran; at 0 - 20 ℃; for 3h; Inert atmosphere; Schlenk technique;

With hydrogenchloride; In tetrahydrofuran; water; at 0 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

DOI:10.1016/j.tet.2014.05.017

upstream raw materials:

ethanol

4-Fluorobenzoic acid

4-fluoro-1-iodobenzene

carbon monoxide

Downstream raw materials:

4-fluorocumyl alcohol

(4-fluorophenyl)diphenylmethanol

4-fluorobenzohydroxamic acid

4-fluorobenzoyl hydrazide

Refernces

• 1、 Bai, Li-Ping,Guo, Yong,Jiang, Zhi-Hong,Liu, Jia-Zheng,Meng, Jie-Ru,Xu, Ting,Zheng, Zhi-Yuan. "Synthesis and biological evaluation of honokiol derivatives bearing 3-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)oxazol-2(3h)-ones as potential viral entry inhibitors against sars-cov-2". . . Retrieved 2021/09/08.
• 2、 Bai, Hangyu,Jiang, Weiqi,Li, Qi,Li, Tian,Ma, Shichuang,Shi, Baojun,Wu, Wenjun. "Design, Synthesis, and Study of the Insecticidal Activity of Novel Steroidal 1,3,4-Oxadiazoles". . p. 11572 - 11581. Retrieved 2021/10/12.