4-Ethoxybenzonitrile

Base Information

• Chemical Name: 4-Ethoxybenzonitrile
• CAS No.: 25117-74-2
• Molecular Formula: C9H9 N O
• Molecular Weight: 147.177
• Hs Code.: 2926909090
• European Community (EC) Number: 623-638-7
• DSSTox Substance ID: DTXSID00179806
• Nikkaji Number: J103.211I
• Wikidata: Q83050323
• Mol file: 25117-74-2.mol

Synonyms:4-Ethoxybenzonitrile;25117-74-2;Benzonitrile, 4-ethoxy-;p-ethoxycyanobenzene;4-Ethoxybenzoic acid nitrile;Benzonitrile, p-ethoxy-;MFCD00001819;p-Ethoxybenzonitrile;4-ethoxybenzenecarbonitrile;4-Ethoxy-benzonitrile;SCHEMBL509602;DTXSID00179806;AKOS000222427;AC-15257;SY048923;TS-01923;CS-0182197;E0981;FT-0618384;EN300-16117;D90581;A817654;Z53834532;InChI=1/C9H9NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H

Chemical Property of 4-Ethoxybenzonitrile

Chemical Property:

• Vapor Pressure: 0.0141mmHg at 25°C
• Melting Point: 62-64oC(lit.)
• Refractive Index: 1.5309 (estimate)
• Boiling Point: 258 °C(lit.)
• Flash Point: 258°C
• PSA: 33.02000
• Density: 1.05g/cm³
• LogP: 1.95698
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 147.068413911
• Heavy Atom Count: 11
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

Benzonitrile,4-ethoxy- ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC=C(C=C1)C#N

Technology Process of 4-Ethoxybenzonitrile

There total 41 articles about 4-Ethoxybenzonitrile 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: 100.0%

ethyl bromide (74-96-4) + 4-cyanophenol (767-00-0) → 4-ethoxybenzonitrile (25117-74-2)

Guidance literature:

With sodium; In ethanol; for 24h; Heating;

DOI:10.1016/0223-5234(89)90088-3

Reference yield: 99.0%

4-ethoxybenzyl alcohol (6214-44-4) → 4-ethoxybenzonitrile (25117-74-2)

Guidance literature:

With ammonia; oxygen; In tert-Amyl alcohol; water; at 100 ℃; for 12h; under 3750.38 Torr; Autoclave; High pressure;

DOI:10.1021/acscatal.0c00485

Reference yield: 98.0%

4-ethoxybenzaldehyde (10031-82-0) → 4-ethoxybenzonitrile (25117-74-2)

Guidance literature:

With hydroxylamine hydrochloride; In N,N-dimethyl-formamide; at 120 ℃; for 0.75h; Green chemistry;

DOI:10.1071/CH16126

upstream raw materials:

4-Ethoxyaniline

bromocyane

Phenetole

mercury fulminate

Downstream raw materials:

ethyl ester of p-ethoxybenzoimidic acid hydrochloride

p-hydoroxybenzenesulfonic acid

4-(ethoxy)benzoic acid

p-ethoxybenzamide

Refernces

• 1、 Hua, Manli,Song, Jinliang,Huang, Xin,Liu, Huizhen,Fan, Honglei,Wang, Weitao,He, Zhenhong,Liu, Zhaotie,Han, Buxing. "Highly Efficient Oxidative Cyanation of Aldehydes to Nitriles over Se,S,N-tri-Doped Hierarchically Porous Carbon Nanosheets". supporting information. p. 21479 - 21485. Retrieved 2021/08/23.
• 2、 Chen, Hao,Dong, Wenbo,Hu, Jianxiang,Rao, Li,Wang, Pei,Wang, Shengyao,Xiang, Yonggang,Yang, Yi. "A highly stable all-in-one photocatalyst for aryl etherification: The NiIIembedded covalent organic framework". . p. 5797 - 5805. Retrieved 2021/08/23.