3-Cyanobenzaldehyde

Base Information

• Chemical Name: 3-Cyanobenzaldehyde
• CAS No.: 24964-64-5
• Molecular Formula: C8H5NO
• Molecular Weight: 131.134
• Hs Code.: 29269095
• European Community (EC) Number: 246-549-1
• DSSTox Substance ID: DTXSID30179677
• Nikkaji Number: J16.817C
• Wikidata: Q72457878
• ChEMBL ID: CHEMBL4561930
• Mol file: 24964-64-5.mol

Synonyms:3-Cyanobenzaldehyde;24964-64-5;3-Formylbenzonitrile;m-cyanobenzaldehyde;Benzonitrile, 3-formyl-;m-Formylbenzonitrile;MFCD00003344;EINECS 246-549-1;3-FormYl-Benzonitrile;3cyano-benzaldehyde;m-cyano benzaldehyde;3-cyano benzaldehyde;3-cyano-benzaldehyde;meta-cyanobenzaldehyde;3-Formylbenzonitrile #;3-Formylbenzonitrile, 98%;SCHEMBL67236;CHEMBL4561930;DTXSID30179677;STR02286;CL8319;STL163410;AKOS000121154;AC-1102;CS-W007808;PS-4629;SY009078;AM20060030;FT-0615551;EN300-25513;3-Cyanobenzaldyhyde / benzonitrile, 3-formyl-;J-650281;F2124-0232;Z210802450

Chemical Property of 3-Cyanobenzaldehyde

Chemical Property:

• Appearance/Colour: white to light yellow cryst. powder or chunks
• Vapor Pressure: 0.189mmHg at 25°C
• Melting Point: 75-78 °C(lit.)
• Refractive Index: 1.552
• Boiling Point: 210.8 °C at 760 mmHg
• Flash Point: 81.3 °C
• PSA: 40.86000
• Density: 1.15 g/cm³
• LogP: 1.37078
• Storage Temp.: Store below +30°C.
• Sensitive.: Air Sensitive
• Water Solubility.: insoluble
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 131.037113783
• Heavy Atom Count: 10
• Complexity: 167

Purity/Quality:

99% ^*data from raw suppliers

3-Cyanobenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36-36/37/39-22-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C#N)C=O
• Uses: 3-Cyanobenzaldehyde is used in the synthesis of 3-(6,6-dimethyl-5,6-dihydro-4H-benzo[7,8]chromeno[6,5-d]oxazol-2-yl)benzonitrile. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.

Technology Process of 3-Cyanobenzaldehyde

There total 39 articles about 3-Cyanobenzaldehyde 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: 98.0%

3-(hydroxymethyl)benzonitrile (874-97-5) → 3-Cyanobenzaldehyde (24964-64-5)

Guidance literature:

With N-hydroxyphthalimide; oxygen; 3-chlorobenzoate; cobalt(II) acetate; In acetonitrile; at 20 ℃; for 2h;

DOI:10.1039/b110451a

Reference yield: 94.0%

3-(1,3-dioxolan-2-yl)-benzonitrile (153329-04-5) → 3-Cyanobenzaldehyde (24964-64-5)

Guidance literature:

In(OSO₂CF₃)3; In acetone; at 100 ℃; for 0.0833333h; microwave irradiation;

DOI:10.1021/jo0707075

Reference yield: 94.0%

N,N-diethyl-3-cyanobenzamide (131497-05-7) → 3-Cyanobenzaldehyde (24964-64-5)

Guidance literature:

With zirconocene dichloride; lithium tri-t-butoxyaluminum hydride; In tetrahydrofuran; at 20 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1021/ol403183a

upstream raw materials:

3-(dichloromethyl)benzonitrile

3-Methylbenzonitrile

3-(chloromethyl)benzonitrile

m-(bromomethyl)benzonitrile

Downstream raw materials:

3-[cyano(morpholin-4-yl)methyl]benzonitrile

5-(3-cyanophenyl)-10,15,20-tri(3,5-di-tert-butylphenyl)porphiryn

5,10,15,20-tetrakis(3-cyano)phenyl porphyrin

3-[2-(2,3-Dihydro-2,2-dimethyl-3-oxo-5-furanyl)ethenyl]benzonitrile

Refernces

• 1、 Ma, Zhiming,Ren, Peng,Song, Tao,Xiao, Jianliang,Yang, Yong,Yuan, Youzhu. "A Bifunctional Iron Nanocomposite Catalyst for Efficient Oxidation of Alkenes to Ketones and 1,2-Diketones". . p. 4617 - 4629. Retrieved 2020/05/19.
• 2、 Heath, Rachel S.,Birmingham, William R.,Thompson, Matthew P.,Taglieber, Andreas,Daviet, Laurent,Turner, Nicholas J.. "An Engineered Alcohol Oxidase for the Oxidation of Primary Alcohols". . p. 276 - 281. Retrieved 2019/01/04.