4-(Trifluoromethylsulfonyl)benzaldehyde

Base Information

• Chemical Name: 4-(Trifluoromethylsulfonyl)benzaldehyde
• CAS No.: 650-89-5
• Molecular Formula: C8H5F3O3S
• Molecular Weight: 238.187
• Hs Code.: 2913000090
• DSSTox Substance ID: DTXSID10400299
• Wikidata: Q82203198
• Mol file: 650-89-5.mol

Synonyms:4-(trifluoromethylsulfonyl)benzaldehyde;650-89-5;4-trifluoromethanesulfonylbenzaldehyde;p-[(Trifluoromethyl)sulfonyl]benzaldehyde;SCHEMBL1940828;DTXSID10400299;4-trifluoromethylsulfonylbenzaldehyde;MFCD04039703;4-trifluoromethanesulfonyl-benzaldehyde;FT-0675546;EN300-6241322;Z1509481594

Chemical Property of 4-(Trifluoromethylsulfonyl)benzaldehyde

Chemical Property:

• Vapor Pressure: 0.00393mmHg at 25°C
• Melting Point: 35-36°C
• Refractive Index: 1.532
• Boiling Point: 279.8°C at 760 mmHg
• Flash Point: 123°C
• PSA: 59.59000
• Density: 1.56g/cm³
• LogP: 2.87340
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 237.99114968
• Heavy Atom Count: 15
• Complexity: 320

Purity/Quality:

98%min ^*data from raw suppliers

4-(Trifluoromethylsulfonyl)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=O)S(=O)(=O)C(F)(F)F
• Uses: An intermedoate of R-102557 and related dioxane-triazole derivatives, showed An intermedoate of R-102557 and related dioxane-triazole derivatives, showed excellent in vivo activities against Candida, Aspergillus and Cryptococcus species.

Technology Process of 4-(Trifluoromethylsulfonyl)benzaldehyde

There total 4 articles about 4-(Trifluoromethylsulfonyl)benzaldehyde 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: 72.0%

4-(trifluoromethylsulfonyl)benzyl alcohol (219872-98-7) → (4-trifluoromethanesulfonyl)-benzaldehyde (650-89-5)

Guidance literature:

With manganese(IV) oxide; In dichloromethane;

DOI:10.1248/cpb.48.694

Reference yield: 70.0%

4-[(trifluoromethyl)sulfonyl] benzonitrile (312-21-0) → (4-trifluoromethanesulfonyl)-benzaldehyde (650-89-5)

Guidance literature:

With formic acid; In water; for 2h; Reflux;

Reference yield:

(4-((trifluoromethyl)thio)phenyl)methanol (56456-52-1) → (4-trifluoromethanesulfonyl)-benzaldehyde (650-89-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / mCPBA / CHCl₃ / 21 h / 20 - 70 °C

2: 72 percent / MnO₂ / CH₂Cl₂

With manganese(IV) oxide; 3-chloro-benzenecarboperoxoic acid; In dichloromethane; chloroform; 1: Oxidation / 2: Oxidation;

DOI:10.1248/cpb.48.694

upstream raw materials:

4-(trifluoromethylsulfonyl)benzyl alcohol

(4-((trifluoromethyl)thio)phenyl)methanol

4-[(trifluoromethyl)sulfonyl] benzonitrile

Downstream raw materials:

4-(trifluoromethylsulfonyl)benzyl alcohol

1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene

1-phenyl-3-(4-trifluoromethylsulfonylphenyl)-2,3-dibromo-1-propanone

1-(trifluoromethylsulfonylphenyl)-2-phenyl-1,1a-dihydroaziridino<1,2-a>quinoxaline

Refernces

• 1、 Oida, Sadao,Tajima, Yawara,Konosu, Toshiyuki,Nakamura, Yoshie,Somada, Atsushi,Tanaka, Teruo,Habuki, Shinobu,Harasaki, Tamako,Kamai, Yasuki,Fukuoka, Takashi,Ohya, Satoshi,Yasuda, Hiroshi. "Synthesis and antifungal activities of R-102557 and related dioxane- triazole derivatives". . p. 694 - 707. Retrieved 2007/10/03.