1-Ethyl-3-fluorobenzene

Base Information

• Chemical Name: 1-Ethyl-3-fluorobenzene
• CAS No.: 696-39-9
• Molecular Formula: C8H9F
• Molecular Weight: 124.158
• DSSTox Substance ID: DTXSID20549502
• Nikkaji Number: J2.495.792F
• Wikidata: Q72474874
• Mol file: 696-39-9.mol

Synonyms:1-ETHYL-3-FLUOROBENZENE;696-39-9;Benzene, 1-ethyl-3-fluoro-;3-ethyl-fluorobenzene;starbld0000489;Benzene, 1-fluoro-3-ethyl;SCHEMBL127952;DTXSID20549502;AMY36974;MFCD15527193;AKOS016012282;AS-57994;CS-0455014;EN300-214436;A866795

Chemical Property of 1-Ethyl-3-fluorobenzene

Chemical Property:

• Refractive Index: 1.4557
• Boiling Point: 134℃
• Flash Point: 24℃
• PSA: 0.00000
• Density: 0.981
• LogP: 2.38810
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 124.068828449
• Heavy Atom Count: 9
• Complexity: 80.6

Purity/Quality:

97% ^*data from raw suppliers

1-Ethyl-3-fluorobenzene 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC(=CC=C1)F

Technology Process of 1-Ethyl-3-fluorobenzene

There total 11 articles about 1-Ethyl-3-fluorobenzene 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: 90.0%

1-ethyl-3-fluoro-2,5-cyclohexadiene-1-carboxylic acid (1202873-17-3) → 1-fluoro-3-ethylbenzene (696-39-9)

Guidance literature:

With chlorosulfonic acid; In dichloromethane; at 0 ℃; for 0.166667h;

DOI:10.1002/chem.200901774

Reference yield:

1-ethynyl-3-fluoro-benzene (2561-17-3) → 3-fluorostyrene (350-51-6) + 1-fluoro-3-ethylbenzene (696-39-9)

Guidance literature:

1-ethynyl-3-fluoro-benzene; With pyridine; In toluene; for 0.166667h; Glovebox;

With hydrogen; In toluene; at 120 ℃; for 12h; under 37503.8 Torr; Glovebox;

DOI:10.1021/acs.orglett.1c01073

Reference yield:

C16H12ClFO4 (84648-19-1) → 3-fluorostyrene (350-51-6) + 1-fluoro-3-ethylbenzene (696-39-9) + C14H12ClF (84648-31-7) + 3-Chloro-benzoic acid 2-(3-fluoro-phenyl)-ethyl ester (84648-26-0) + chlorobenzene (108-90-7)

Guidance literature:

In cyclohexanone; at 100 ℃; Mechanism; CIDNP, thermolyse;

DOI:10.1021/jo00155a006

upstream raw materials:

fluorobenzene

1-fluoroethane

C₁₆H₁₂ClFO₄

diethyl sulfate

Downstream raw materials:

cis-(1S,2R)-1,2-dihydroxy-3-ethyl-5-fluorocyclohexa-3,5-diene

2-amino-4-(3'-fluorophenyl)thiazole

3-fluorobenzoic acid

1-(3-fluorophenyl)ethanone

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