4-Acetylbenzaldehyde

Base Information

• Chemical Name: 4-Acetylbenzaldehyde
• CAS No.: 3457-45-2
• Molecular Formula: C9H8 O2
• Molecular Weight: 148.161
• Hs Code.: 2914400090
• DSSTox Substance ID: DTXSID00188115
• Nikkaji Number: J270.067K
• Wikidata: Q83059900
• Mol file: 3457-45-2.mol

Synonyms:4-Acetylbenzaldehyde;3457-45-2;4-Formylacetophenone;Benzaldehyde, 4-acetyl-;4'-Formylacetophenone;MFCD02093689;4-acetyl-benzaldehyde;4-Acetylbenzaldehyde, 97%;SCHEMBL97268;DTXSID00188115;KTFKRVMXIVSARW-UHFFFAOYSA-N;AMY21595;BCP30298;CL9707;AKOS015891025;CS-W023080;AS-57297;SY107435;FT-0634866;EN300-208733;A822284;J-019654

Chemical Property of 4-Acetylbenzaldehyde

Chemical Property:

• Vapor Pressure: 0.00265mmHg at 25°C
• Melting Point: 33-36 °C(lit.)
• Boiling Point: 286.4°Cat760mmHg
• Flash Point: 106.6°C
• PSA: 34.14000
• Density: 1.117g/cm³
• LogP: 1.70170
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 148.052429494
• Heavy Atom Count: 11
• Complexity: 155

Purity/Quality:

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

4-Acetylbenzaldehyde 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)C1=CC=C(C=C1)C=O

Technology Process of 4-Acetylbenzaldehyde

There total 85 articles about 4-Acetylbenzaldehyde 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: 83.0%

carbon monoxide (201230-82-2) + para-bromoacetophenone (99-90-1) → p-formylacetophenone (3457-45-2)

Guidance literature:

With sodium formate; In N,N-dimethyl-formamide; at 120 ℃; for 11h; under 760.051 Torr;

DOI:10.3184/174751914X13934116089943

Reference yield: 77.0%

4-Iodoacetophenone (13329-40-3) + lithium formate (556-63-8) → p-formylacetophenone (3457-45-2) + 4-acetyl-benzoic acid (586-89-0)

Guidance literature:

With acetic anhydride; N-ethyl-N,N-diisopropylamine; lithium chloride; palladium on activated charcoal; In N,N-dimethyl-formamide; at 100 ℃; for 10h;

DOI:10.1016/j.tet.2006.12.024

Reference yield: 72.0%

carbon monoxide (201230-82-2) + 1-(4-acetylphenyl)diazonium tetrafluoroborate (350-47-0) → p-formylacetophenone (3457-45-2) + acetophenone (98-86-2)

Guidance literature:

With triethylsilane; palladium diacetate; In diethyl ether; acetonitrile; for 0.166667h; under 7355.08 Torr;

DOI:10.1016/0022-328X(84)80375-7

upstream raw materials:

4-methylisopropylbenzene

4-acetylbenzoyl chloride

carbon monoxide

1-(4-acetylphenyl)diazonium tetrafluoroborate

Downstream raw materials:

1-[4-1,3-dithian-2-yl-phenyl]ethanone

1-(4-vinylphenyl)ethanone

1-<4-<(Z)-2-Bromethenyl>phenyl>ethanon

4-(hydroxymethyl)acetophenone

Refernces

• 1、 Kimura, Kento,Kurahashi, Takuya,Matsubara, Seijiro,Murano, Shunpei. "Catalytic Aerobic Oxidation of Alkenes with Ferric Boroperoxo Porphyrin Complex; Reduction of Oxygen by Iron Porphyrin". supporting information. p. 2493 - 2497. Retrieved 2021/12/29.
• 2、 Wang, Man,Liang, Gan,Wang, Yunhao,Fan, Tao,Yuan, Baoling,Liu, Mingxian,Yin, Ying,Li, Liangchun. "Merging N-Hydroxyphthalimide into Metal-Organic Frameworks for Highly Efficient and Environmentally Benign Aerobic Oxidation". supporting information. p. 9674 - 9685. Retrieved 2021/06/09.