4-Cyano-3-fluorophenyl 4-butylbenzoate

Base Information

• Chemical Name: 4-Cyano-3-fluorophenyl 4-butylbenzoate
• CAS No.: 86776-52-5
• Molecular Formula: C₁₈H₁₆FNO₂
• Molecular Weight: 297.329
• European Community (EC) Number: 617-918-8
• DSSTox Substance ID: DTXSID70548207
• Nikkaji Number: J472.965J
• Wikidata: Q82426834
• Mol file: 86776-52-5.mol

Synonyms:4-Cyano-3-fluorophenyl 4-butylbenzoate;86776-52-5;(4-cyano-3-fluorophenyl) 4-butylbenzoate;4-Cyano-3-fluorophenyl 4-n-butylbenzoate;MFCD11053362;4'-Cyano-3'-fluorophenyl-4-butylbenzoate;ME-4NF;4-butylbenzoic acid 4-cyano-3-fluorophenyl ester;C18H16FNO2;SCHEMBL4650768;DTXSID70548207;IBUUMDHMTARCSQ-UHFFFAOYSA-N;2-NITROBENZENESULFONYLHYDRAZINE;AKOS027320576;CS-W012148;SB66973;DS-11415;SY057252;C3341

Chemical Property of 4-Cyano-3-fluorophenyl 4-butylbenzoate

Chemical Property:

• Melting Point: 8 °C
• Refractive Index: 1.5600-1.5640
• PSA: 50.09000
• LogP: 4.25918
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 297.11650692
• Heavy Atom Count: 22
• Complexity: 409

Purity/Quality:

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

4-Cyano-3-fluorophenyl 4-Butylbenzoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C#N)F

Technology Process of 4-Cyano-3-fluorophenyl 4-butylbenzoate

There total 7 articles about 4-Cyano-3-fluorophenyl 4-butylbenzoate 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:

2,4-dinitrobromobenzene (584-48-5) → 3-fluoro-4-cyanophenyl-4'-n-butylbenzoate (86776-52-5)

Guidance literature:

Multi-step reaction with 6 steps

1: dimethylformamide

2: KF / dimethylformamide

3: SnCl₂, HCl / diethyl ether

4: NaNO₂, H₂SO₄ / H₂O

5: H₂O / Heating

6: pyridine

With pyridine; hydrogenchloride; potassium fluoride; sulfuric acid; tin(ll) chloride; sodium nitrite; In diethyl ether; water; N,N-dimethyl-formamide;

DOI:10.1080/00268948408078704

Reference yield:

2-fluoro-4-nitrobenzonitrile (34667-88-4) → 3-fluoro-4-cyanophenyl-4'-n-butylbenzoate (86776-52-5)

Guidance literature:

Multi-step reaction with 4 steps

1: SnCl₂, HCl / diethyl ether

2: NaNO₂, H₂SO₄ / H₂O

3: H₂O / Heating

4: pyridine

With pyridine; hydrogenchloride; sulfuric acid; tin(ll) chloride; sodium nitrite; In diethyl ether; water;

DOI:10.1080/00268948408078704

Reference yield:

2,4-dinitrobenzonitrile (4110-33-2) → 3-fluoro-4-cyanophenyl-4'-n-butylbenzoate (86776-52-5)

Guidance literature:

Multi-step reaction with 5 steps

1: KF / dimethylformamide

2: SnCl₂, HCl / diethyl ether

3: NaNO₂, H₂SO₄ / H₂O

4: H₂O / Heating

5: pyridine

With pyridine; hydrogenchloride; potassium fluoride; sulfuric acid; tin(ll) chloride; sodium nitrite; In diethyl ether; water; N,N-dimethyl-formamide;

DOI:10.1080/00268948408078704

upstream raw materials:

4-butylbenzoyl chloride

2-fluoro-4-hydroxybenzonitrile

2,4-dinitrobromobenzene

bromobenzene

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