4-Formyl-3-methoxybenzonitrile

Base Information

• Chemical Name: 4-Formyl-3-methoxybenzonitrile
• CAS No.: 21962-45-8
• Molecular Formula: C9H7NO2
• Molecular Weight: 161.16
• Hs Code.: 2926909090
• European Community (EC) Number: 804-777-4
• DSSTox Substance ID: DTXSID20586553
• Wikidata: Q72458443
• Mol file: 21962-45-8.mol

Synonyms:4-formyl-3-methoxybenzonitrile;21962-45-8;4-CYANO-2-METHOXYBENZALDEHYDE;2-methoxy-4-cyanobenzaldehyde;4-Cyaon-2-methoxybenzaldehyde;4-formyl-3-methoxy-benzonitrile;MFCD07779491;SCHEMBL1398327;DTXSID20586553;CL8346;AKOS006228725;CS-W018926;AS-18816;SY038704;4-cyano-2-methoxybenzaldehyde, AldrichCPR;DB-045735;A4705;AM20030364;NS00005013;EC 804-777-4;EN300-6414075;Z1198174338

Chemical Property of 4-Formyl-3-methoxybenzonitrile

Chemical Property:

• Vapor Pressure: 0.000368mmHg at 25°C
• Melting Point: 109-111℃
• Refractive Index: 1.54
• Boiling Point: 318.2 °C at 760 mmHg
• Flash Point: 138.3 °C
• PSA: 50.09000
• Density: 1.18 g/cm³
• LogP: 1.37938
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 161.047678466
• Heavy Atom Count: 12
• Complexity: 206

Purity/Quality:

98% ^*data from raw suppliers

4-Cyano-2-methoxybenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C#N)C=O

Technology Process of 4-Formyl-3-methoxybenzonitrile

There total 12 articles about 4-Formyl-3-methoxybenzonitrile 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: 87.0%

4-bromo-2-methoxybenzaldehyde (43192-33-2) + potassium ferrocyanide → 4-formyl-3-methoxy-benzonitrile (21962-45-8)

Guidance literature:

With palladium diacetate; sodium carbonate; In N,N-dimethyl-formamide; at 120 ℃; for 3h;

Reference yield: 71.0%

tert-butyl (2E)-3-(4-cyano-2-methoxyphenyl)acrylate (959934-76-0) → 4-formyl-3-methoxy-benzonitrile (21962-45-8)

Guidance literature:

With sodium periodate; osmium(VIII) oxide; N-benzyl-N,N,N-triethylammonium chloride; In tetrahydrofuran; water; at 20 - 30 ℃; for 2h;

Reference yield:

4-(hydroxymethyl)-3-methoxybenzonitrile (890038-13-8) → 4-formyl-3-methoxy-benzonitrile (21962-45-8)

Guidance literature:

With Dess-Martin periodane; In dichloromethane; at 20 ℃; for 20h;

upstream raw materials:

3-methoxy-4-methylcyano-benzene

4-(hydroxymethyl)-3-methoxybenzonitrile

tert-butyl (2E)-3-(4-cyano-2-methoxyphenyl)acrylate

3-Iodophenol

Downstream raw materials:

4-cyano-2-methoxybenzaldoxime

4-cyano-2-methoxybenzaldehyde chlorooxime

3-(4-cyano-2-methoxyphenyl)-5-(4-cyanophenyl)isoxazole

3,5-bis(4-cyano-2-methoxyphenyl)isoxazole