5-(Trifluoromethyl)thiophene-3-carbaldehyde

Base Information

• Chemical Name: 5-(Trifluoromethyl)thiophene-3-carbaldehyde
• CAS No.: 96518-84-2
• Molecular Formula: C₆H₃F₃OS
• Molecular Weight: 180.15
• DSSTox Substance ID: DTXSID001252549
• Mol file: 96518-84-2.mol

Synonyms:5-(TRIFLUOROMETHYL)THIOPHENE-3-CARBALDEHYDE;96518-84-2;5-(Trifluoromethyl)-3-thiophenecarboxaldehyde;SCHEMBL17582655;DTXSID001252549;MFCD18250230;AB72584;CS-0158892;EN300-312749;F11820;Z1255430472

Chemical Property of 5-(Trifluoromethyl)thiophene-3-carbaldehyde

Chemical Property:

• Boiling Point: 76-80 °C (10 mmHg)
• PSA: 45.31000
• Density: 1.451±0.06 g/cm3 (20 °C, 760 mmHg)
• LogP: 2.57940
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 179.98567037
• Heavy Atom Count: 11
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

5-(trifluoromethyl)thiophene-3-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-(Trifluoromethyl)thiophene-3-carbaldehyde

There total 4 articles about 5-(Trifluoromethyl)thiophene-3-carbaldehyde 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: 81.0%

5-(trifluoromethyl)thiophene-3-carbonitrile (96518-83-1) → 5-(trifluoromethyl)thiophene-3-carbaldehyde (96518-84-2)

Guidance literature:

With diisobutylaluminium hydride; In diethyl ether; hexane; at -30 ℃; for 0.75h;

DOI:10.1002/ardp.19853180312

Reference yield:

4,5-Dihydro-5-trifluormethylthiophen-3(2H)-on (51907-04-1) → 5-(trifluoromethyl)thiophene-3-carbaldehyde (96518-84-2)

Guidance literature:

Multi-step reaction with 3 steps

1: AcOH / diethyl ether; H₂O / 4 h / Ambient temperature

2: 1.) POCl₃, pyridine, 2.) chloranil / 1.) r.t., 2 h; 80 deg C, 25 min, 2.) 230 deg C, 4 h

3: 81 percent / DIBAH / diethyl ether; hexane / 0.75 h / -30 °C

With pyridine; chloranil; diisobutylaluminium hydride; acetic acid; trichlorophosphate; In diethyl ether; hexane; water;

DOI:10.1002/ardp.19853180312

Reference yield:

3-(Ethoxycarbonylmethylthio)-4,4,4-trifluorbutansaeureethylester (51907-00-7) → 5-(trifluoromethyl)thiophene-3-carbaldehyde (96518-84-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 1.) Na, 2.) 5 N H₂SO₄ / 1.) EtOH, 0 deg C, 20 h, 2.) reflux, 17 h

2: AcOH / diethyl ether; H₂O / 4 h / Ambient temperature

3: 1.) POCl₃, pyridine, 2.) chloranil / 1.) r.t., 2 h; 80 deg C, 25 min, 2.) 230 deg C, 4 h

4: 81 percent / DIBAH / diethyl ether; hexane / 0.75 h / -30 °C

With pyridine; sulfuric acid; sodium; chloranil; diisobutylaluminium hydride; acetic acid; trichlorophosphate; In diethyl ether; hexane; water;

DOI:10.1002/ardp.19853180312

upstream raw materials:

5-(trifluoromethyl)thiophene-3-carbonitrile

4,5-Dihydro-5-trifluormethylthiophen-3(2H)-on

3-(Ethoxycarbonylmethylthio)-4,4,4-trifluorbutansaeureethylester

3-Hydroxy-5-trifluoromethyl-tetrahydro-thiophene-3-carbonitrile

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