5-Acetyl-2-methoxybenzaldehyde

Base Information

• Chemical Name: 5-Acetyl-2-methoxybenzaldehyde
• CAS No.: 531-99-7
• Molecular Formula: C10H10O3
• Molecular Weight: 178.188
• Hs Code.: 2914509090
• NSC Number: 150092
• UNII: PKZ321UNPK
• DSSTox Substance ID: DTXSID90302303
• Nikkaji Number: J7.421G
• Wikipedia: 3-Acetyl-6-methoxybenzaldehyde
• Wikidata: Q4634113
• Metabolomics Workbench ID: 68448
• Mol file: 531-99-7.mol

Synonyms:5-Acetyl-2-methoxybenzaldehyde;531-99-7;3-Acetyl-6-methoxybenzaldehyde;o-Anisaldehyde, 5-acetyl-;5-Acetyl-2-methoxybenzaldehyd;Benzaldehyde, 5-acetyl-2-methoxy-;NSC-150092;UNII-PKZ321UNPK;PKZ321UNPK;5-Acetyl-2-methoxybenzaldehyde [MI];C10667;AC1Q5EE8;5-Acetyl-2-anisaldehyde;SCHEMBL1706804;5-acetyl-2-methoxy-benzaldehyde;DTXSID90302303;MFCD19301502;NSC150092;CS-0196281;E91839;Q4634113

Chemical Property of 5-Acetyl-2-methoxybenzaldehyde

Chemical Property:

• Vapor Pressure: 0.000141mmHg at 25°C
• Boiling Point: 332.9°C at 760 mmHg
• Flash Point: 149°C
• PSA: 43.37000
• Density: 1.137g/cm³
• LogP: 1.71030
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 200

Purity/Quality:

98%min ^*data from raw suppliers

5-Acetyl-2-methoxybenzaldehyd 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Acetyl-2-methoxybenzaldehyde

There total 9 articles about 5-Acetyl-2-methoxybenzaldehyde 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:

1-(3-amino-4-methoxyphenyl)ethan-1-one (6318-64-5) → 5-acetyl-2-methoxybenzaldehyde (531-99-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous hydrochloric acid / Hydrogenation_.Diazotierung mit einer aus Natriumcyanid, Kupfer(I)-chlorid und Wasser hergestellten Loesung

2: HCl; SnCl₂; diethyl ether / Einleiten von HCl in das Reaktionsgemisch und Erwaermen des Reaktionsprodukts mit Wasser

With hydrogenchloride; diethyl ether; tin(ll) chloride;

DOI:10.1021/ja01183a114

Reference yield:

chloroform (67-66-3,8013-54-5) + 5‐acetyl‐2‐methoxybenzonitrile (113016-89-0) → 5-acetyl-2-methoxybenzaldehyde (531-99-7)

Guidance literature:

With hydrogenchloride; diethyl ether; tin(ll) chloride; Einleiten von HCl in das Reaktionsgemisch und Erwaermen des Reaktionsprodukts mit Wasser;

DOI:10.1021/ja01183a114

Reference yield:

dioxolanne de l'acetyl-3 methoxy-6 benzaldehyde (81224-35-3) → 5-acetyl-2-methoxybenzaldehyde (531-99-7)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; Yield given; Ambient temperature;

DOI:10.1021/jo00058a018

upstream raw materials:

chloroform

5‐acetyl‐2‐methoxybenzonitrile

1-[3-(chloromethyl)-4-methoxyphenyl]-1-ethanone

dioxolanne de l'acetyl-3 methoxy-6 benzaldehyde

Downstream raw materials:

5-acetyl-2-hydroxy-benzaldehyde

4-methoxyisophthalic acid

3-carboxy-4-methoxy-acetophenone

Refernces

• 1、 Laali, Kenneth K.,Koser, Gerald F.,Subramanyam, Sundar,Forsyth, David A.. "Substituent Control of Intramolecular Hydrogen Bonding in Formyl-Protonated o-Anisaldehydes: A Stable Ion and Semiempirical MO Investigation". . p. 1385 - 1392. Retrieved 2007/10/02.