4-Cyano-3-fluorophenyl 4-pentylbenzoate

Base Information

• Chemical Name: 4-Cyano-3-fluorophenyl 4-pentylbenzoate
• CAS No.: 86786-89-2
• Molecular Formula: C₁₉H₁₈FNO₂
• Molecular Weight: 311.356
• DSSTox Substance ID: DTXSID30566669
• Nikkaji Number: J472.967F
• Wikidata: Q82452392
• Mol file: 86786-89-2.mol

Synonyms:4-Cyano-3-fluorophenyl 4-pentylbenzoate;86786-89-2;me-5nf;(4-cyano-3-fluorophenyl) 4-pentylbenzoate;3-fluoro-4-cyanophenyl 4-n-pentylbenzoate;4-Pentyl-benzoic acid 4-cyano-3-fluoro-phenyl ester;4'-Cyano-3'-fluorophenyl-4-pentylbenzoate;C19H18FNO2;SCHEMBL4650928;DTXSID30566669;ISGYBTOINXAQJG-UHFFFAOYSA-N;MFCD11053363;AKOS027327531;DS-11804;C3555;CS-0152316

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

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 30 °C
• Boiling Point: 449.885°C at 760 mmHg
• Flash Point: 225.882°C
• PSA: 50.09000
• Density: 1.17±0.1 g/cm3(Predicted)
• LogP: 4.64928
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 311.13215698
• Heavy Atom Count: 23
• Complexity: 422

Purity/Quality:

98%min ^*data from raw suppliers

4-Cyano-3-fluorophenyl 4-Pentylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C#N)F

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

There total 8 articles about 4-Cyano-3-fluorophenyl 4-pentylbenzoate 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-pentylbenzoate (86786-89-2)

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-pentylbenzoate (86786-89-2)

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-pentylbenzoate (86786-89-2)

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-pentylbenzoic acid

2-fluoro-4-hydroxybenzonitrile

4-pentylbenzoyl chloride

2,4-dinitrobromobenzene

Refernces

• 1、 Sasaki,Takeuchi,Sato,Takatsu. "SYNTHESIS AND SOME PROPERTIES OF 3-FLUORO-4-CYANOPHENYL 4 prime -n-ALKYLBENZOATES.". . p. 169 - 178. Retrieved 2007/10/02.