2-[4-(Trifluoromethyl)phenyl]propanedial

Base Information

• Chemical Name: 2-[4-(Trifluoromethyl)phenyl]propanedial
• CAS No.: 493036-50-3
• Molecular Formula: C10H7F3O2
• Molecular Weight: 216.16
• Hs Code.: 2912190090
• European Community (EC) Number: 942-837-2
• DSSTox Substance ID: DTXSID50392942
• Mol file: 493036-50-3.mol

Synonyms:493036-50-3;2-[4-(trifluoromethyl)phenyl]propanedial;2-(4-Trifluoromethylphenyl)malondialdehyde;2-(4-trifluoromethylphenyl)malonaldehyde;2-(4-(trifluoromethyl)phenyl)malonaldehyde;2-[4-(trifluoromethyl)phenyl]malonaldehyde;SCHEMBL15333298;DTXSID50392942;MFCD03424497;AKOS025310340;EN300-9461042

Chemical Property of 2-[4-(Trifluoromethyl)phenyl]propanedial

Chemical Property:

• Vapor Pressure: 0.000529mmHg at 25°C
• Melting Point: 132-134°C
• Refractive Index: 1.497
• Boiling Point: 299.5°C at 760 mmHg
• Flash Point: 135°C
• PSA: 34.14000
• Density: 1.333g/cm³
• LogP: 2.18680
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 216.03981395
• Heavy Atom Count: 15
• Complexity: 221

Purity/Quality:

98%min ^*data from raw suppliers

2-[4-(Trifluoromethyl)phenyl]malonaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(C=O)C=O)C(F)(F)F

Technology Process of 2-[4-(Trifluoromethyl)phenyl]propanedial

There total 3 articles about 2-[4-(Trifluoromethyl)phenyl]propanedial 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: 43.0%

4-Trifluoromethylphenylacetic acid (32857-62-8) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 2-(4-trifluoromethylphenyl)malondialdehyde (493036-50-3)

Guidance literature:

N,N-dimethyl-formamide; With trichlorophosphate; for 1h; Cooling with ice;

4-Trifluoromethylphenylacetic acid; at 90 ℃; for 4h; Further stages;

DOI:10.1021/jacs.1c11886

Reference yield:

C14H18F3N2(1+)*ClO4(1-) → 2-(4-trifluoromethylphenyl)malondialdehyde (493036-50-3)

Guidance literature:

With sodium hydroxide; In water; at 90 ℃; for 0.25h;

DOI:10.1007/s00044-013-0552-1

Reference yield:

4-Trifluoromethylphenylacetic acid (32857-62-8) → 2-(4-trifluoromethylphenyl)malondialdehyde (493036-50-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: trichlorophosphate / 1 h / 5 - 10 °C

1.2: 4 h / 20 - 95 °C

2.1: sodium hydroxide / water / 0.25 h / 90 °C

With sodium hydroxide; trichlorophosphate; In water; 1.1: |Vilsmeier-Haack Formylation;

DOI:10.1007/s00044-013-0552-1

upstream raw materials:

4-Trifluoromethylphenylacetic acid

N,N-dimethyl-formamide

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