4,4,4-Trifluorobutanal

Base Information

• Chemical Name: 4,4,4-Trifluorobutanal
• CAS No.: 406-87-1
• Molecular Formula: C4H5F3O
• Molecular Weight: 126.078
• Hs Code.: 29121900
• European Community (EC) Number: 691-630-0
• DSSTox Substance ID: DTXSID10380365
• Nikkaji Number: J1.143.380D
• Wikidata: Q82170561
• Mol file: 406-87-1.mol

Synonyms:4,4,4-trifluorobutanal;406-87-1;4,4,4-trifluorobutyraldehyde;4,4,4-trifluoro-butyraldehyde;MFCD00190643;Butanal, 4,4,4-trifluoro-;4,4,4-Trifluorobutaldehyde;4,4,4-trifluoro-1-butanal;SCHEMBL285606;4,4,4-tris(fluoranyl)butanal;DTXSID10380365;AKOS005259372;GS-3492;AM20100084;FT-0616972;EN300-175987;F20565;A825235;Q-103485

Chemical Property of 4,4,4-Trifluorobutanal

Chemical Property:

• Vapor Pressure: 2.25mmHg at 25°C
• Refractive Index: 1.3387 (589.3 nm 25℃)
• Boiling Point: 60.3 °C at 760 mmHg
• Flash Point: -3.606 °C
• PSA: 17.07000
• Density: 1.164 g/cm³
• LogP: 1.52780
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 126.02924926
• Heavy Atom Count: 8
• Complexity: 75.8

Purity/Quality:

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

4,4,4-trifluorobutanal 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xi
• Hazard Codes: F,Xi,Xn
• Statements: 36/37/38-51-36-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC(F)(F)F)C=O

Technology Process of 4,4,4-Trifluorobutanal

There total 14 articles about 4,4,4-Trifluorobutanal 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: 92.0%

1,1,1-trifluoropropylene (677-21-4) + carbon monoxide (201230-82-2) → 4,4,4-trifluorobutanal (406-87-1)

Guidance literature:

carbon monoxide; With hydroxo(1,5-cyclooctadiene)rhodium (I) dimer; hydrogen; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In N,N-dimethyl-formamide; at 100 ℃; for 1h; under 380.026 Torr;

1,1,1-trifluoropropylene; In N,N-dimethyl-formamide; at 100 ℃; for 18h; under 190.013 - 570.038 Torr;

Reference yield: 89.0%

1,1,1-trifluoropropylene (677-21-4) + carbon monoxide (201230-82-2) → 4,4,4-trifluorobutanal (406-87-1) + 3,3,3-trifluoro-2-methylpropionaldehyde (58928-28-2)

Guidance literature:

With hydrogen; carbonylhydridetris(triphenylphosphine)rhodium(I); In toluene; at 80 ℃; for 15h; in an autoclave;

DOI:10.1021/ja00259a020

Reference yield: 84.8%

3-bromo-1,1,1-trifluoropropane (460-32-2) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 4,4,4-trifluorobutanal (406-87-1)

Guidance literature:

With lithium; In 2-methyltetrahydrofuran; at -15 - -10 ℃; for 1h; Inert atmosphere;

upstream raw materials:

4,4,4-trifluorobutanol

3,3,3-trifluoropropyl magnesium chloride

orthoformic acid triethyl ester

1,1,1-trifluoropropylene

Downstream raw materials:

4,4,4-trifluorobutanol

formic acid

3,3,3-Trifluoropropanol

Refernces

• 1、 Jimenez, Elena,Antinolo, Maria,Ballesteros, Bernabe,Martinez, Ernesto,Albaladejo, Jose. "Atmospheric lifetimes and global warming potentials of CF 3CH2CH2OH and CF3(CH 2)2CH2OH". . p. 4079 - 4087. Retrieved 2010.
• 2、 -. "Method for synthesizing 4,4,4-trifluorobutanol". Paragraph 0029-0032; 0039-0042. . Retrieved 2019/03/08.
• 3、 -. "MODULATORS OF SESTRIN-GATOR2 INTERACTION AND USES THEREOF". Paragraph 0324. . Retrieved 2017/05/15.