3-Buten-2-one, 4-(4-trifluoromethylphenyl)-

Base Information

• Chemical Name: 3-Buten-2-one, 4-(4-trifluoromethylphenyl)-
• CAS No.: 80992-93-4
• Molecular Formula: C11H9 F3 O
• Molecular Weight: 214.187
• Hs Code.: 2914700090
• Mol file: 80992-93-4.mol

Synonyms:3-Buten-2-one, 4-(4-trifluoromethylphenyl)-;p-Trifluoromethylbenzalacetone;(Z)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one;(Z)-4-(4-(TRIFLUOROMETHYL)PHENYL)BUT-3-EN-2-ONE;4-Trifluoromethyl-benzalacetone;SCHEMBL3559835;AKOS015995469;Z)-4(4-Trifluoromethylphenyl)-but-3-en-2-one;(3Z)-4-[4-(Trifluoromethyl)phenyl]-3-buten-2-one #

Chemical Property of 3-Buten-2-one, 4-(4-trifluoromethylphenyl)-

Chemical Property:

• Vapor Pressure: 0.0107mmHg at 25°C
• Boiling Point: 118 °C
• Flash Point: 120℃
• PSA: 17.07000
• Density: 1.206
• LogP: 3.30760
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 214.06054939
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

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

(E)-4-(4-Trifluoromethyl-phenyl)-but-3-en-2-one 95%+ ^*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: CC(=O)C=CC1=CC=C(C=C1)C(F)(F)F
• Isomeric SMILES: CC(=O)/C=C\C1=CC=C(C=C1)C(F)(F)F

Technology Process of 3-Buten-2-one, 4-(4-trifluoromethylphenyl)-

There total 12 articles about 3-Buten-2-one, 4-(4-trifluoromethylphenyl)- 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: 79.0%

4-Trifluoromethylbenzaldehyde (455-19-6) + acetone (67-64-1) → 4-hydroxy-4-(4-(trifluoromethyl)-phenyl)butan-2-one + 4-(4-trifluoromethylphenyl)but-3-en-2-one (80992-93-4)

Guidance literature:

With SO₃H-MCM-41-NH₂ catalyst; at 50 ℃; for 20h;

DOI:10.1016/j.materresbull.2011.02.006

Reference yield: 77.0%

4-Trifluoromethylbenzaldehyde (455-19-6) + acetone (67-64-1) → 1,5-bis(4-trifluoromethylphenyl)-1,4-pentadiene-3-one (103836-71-1,103836-73-3,103836-74-4,42160-07-6) + 4-(4-trifluoromethylphenyl)but-3-en-2-one (80992-93-4)

Guidance literature:

With piperidine; silica gel; In neat (no solvent); at 120 ℃; for 8h;

DOI:10.1016/j.tetlet.2019.06.030

Reference yield: 75.0%

1-(but-3-en-1-yl)-4-(trifluoromethyl)benzene (113170-92-6) → 4-(4-trifluoromethylphenyl)but-3-en-2-one (80992-93-4)

Guidance literature:

With oxygen; palladium diacetate; trifluoroacetic acid; In water; dimethyl sulfoxide; at 70 ℃; for 8h; under 760.051 Torr; regioselective reaction; Sealed tube;

DOI:10.1021/ol500218p

upstream raw materials:

4-Trifluoromethylbenzaldehyde

acetone

1-(4-(trifluoromethyl)phenyl)but-2-yn-1-ol

1-(but-3-en-1-yl)-4-(trifluoromethyl)benzene

Downstream raw materials:

4-((4-chlorophenyl)thio)-4-(4-(trifluoromethyl)phenyl)butan-2-one

3-O-[(E)-2-oxo-4-(4-(trifluoromethyl)phenyl)but-3-en-1-yl]kaempferol

4-(4-(trifluoromethyl)phenyl)butan-2-one

(E)-(1-(p-trifluoromethyl)phenyl)-3-methyl-1,5-hexadien-3-ol

Refernces

• 1、 Hao, Hong-Yan,Mao, Yang-Jie,Xu, Zhen-Yuan,Lou, Shao-Jie,Xu, Dan-Qian. "Selective Cross-Dehydrogenative C(sp3)-H Arylation with Arenes". supporting information. p. 2396 - 2402. Retrieved 2020/03/13.
• 2、 Tanemura, Kiyoshi. "Silica gel-mediated self-aldol reactions of highly volatile aldehydes under organic solvent-free conditions without reflux condenser". . p. 1924 - 1928. Retrieved 2019/06/24.