alpha-(Hydroxymethylene)-4-methylbenzeneacetaldehyde

Base Information

• Chemical Name: alpha-(Hydroxymethylene)-4-methylbenzeneacetaldehyde
• CAS No.: 53868-45-4
• Molecular Formula: C14H13NO^.HCl
• Molecular Weight: 247.72
• Hs Code.: 2912491000
• DSSTox Substance ID: DTXSID101237869
• Mol file: 53868-45-4.mol

Synonyms:(2Z)-3-Hydroxy-2(4-methylphenyl)acrylaldehyde;DTXSID101237869;alpha-(Hydroxymethylene)-4-methylbenzeneacetaldehyde

Chemical Property of alpha-(Hydroxymethylene)-4-methylbenzeneacetaldehyde

Chemical Property:

• Vapor Pressure: 1.22E-05mmHg at 25°C
• Melting Point: 128-132 °C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 369.1 °C at 760 mmHg
• Flash Point: 177 °C
• PSA: 43.09000
• Density: 1.0281 (rough estimate)
• LogP: 3.87860
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 162.068079557
• Heavy Atom Count: 12
• Complexity: 176

Purity/Quality:

98%min ^*data from raw suppliers

(4-(Aminomethyl)phenyl)(phenyl)methanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22-36-51
• Safety Statements: 24/25-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=CO)C=O

Technology Process of alpha-(Hydroxymethylene)-4-methylbenzeneacetaldehyde

There total 2 articles about alpha-(Hydroxymethylene)-4-methylbenzeneacetaldehyde 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: 93.0%

3-p-tolyl-1,1,5,5-tetramethyl-1H-1,5-diazapentadienium perchlorate → 3-hydroxy-2-(4-methylphenyl)acrylaldehyde (53868-45-4)

Guidance literature:

With potassium hydroxide; In methanol; water; for 0.5h; Heating;

Reference yield:

→ (Z)-2-(4'-methylphenyl)-3-N,N-dimethylaminopropenal (53868-45-4)

Guidance literature:

2-(4-Methylphenyl)-3-(dimethylamino)acrolein, Natronlange;

Reference yield: 62.0%

3-hydroxy-2-(4-methylphenyl)acrylaldehyde (53868-45-4) + urea (57-13-6) → 5-(p-tolyl)pyrimidin-2-one (27956-36-1)

Guidance literature:

With hydrogenchloride; In ethanol; for 3h; Heating;

Downstream raw materials:

(E)-3-Methoxy-2-p-tolyl-propenal

methyl 2,3,4-tri-O-acetyl-(2'-(4''-methylphenyl)-3'-oxo-1'-(E)-propenyloxy)-β-D-glucopyranosiduronate

methyl 2,3,4-tri-O-acetyl-(2'-(4''-methylphenyl)-3'-hydroxy-1'-(E)-propenyloxy)-β-D-glucopyranosiduronate

5-(p-tolyl)pyrimidin-2-one

Refernces