Trifluoromethanol

Base Information

• Chemical Name: Trifluoromethanol
• CAS No.: 1493-11-4
• Molecular Formula: CH F3 O
• Molecular Weight: 86.0135
• Hs Code.: 2905590090
• DSSTox Substance ID: DTXSID00164217
• Nikkaji Number: J411.678J
• Wikipedia: Trifluoromethanol
• Wikidata: Q2453107,Q82002564
• Mol file: 1493-11-4.mol

Synonyms:trifluoromethanol

Chemical Property of Trifluoromethanol

Chemical Property:

• Vapor Pressure: 852mmHg at 25°C
• Boiling Point: 22.4°Cat760mmHg
• PKA: 6.41±0.58(Predicted)
• Flash Point: 18.9°C
• PSA: 20.23000
• Density: 1.459g/cm³
• LogP: 0.49850
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 85.99794914
• Heavy Atom Count: 5
• Complexity: 28.4

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(O)(F)(F)F

Technology Process of Trifluoromethanol

There total 26 articles about Trifluoromethanol 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:

2,2,3,3,3-Pentafluoro-propionaldehyde (422-06-0) → Carbonyl fluoride (353-50-4) + pentafluoropropionic acid (422-64-0) + trifluoromethanol (1493-11-4)

Guidance literature:

With hydrogen; oxygen; chlorine; at 22.85 ℃; Further Variations:; Pressures; var. concentration ratio H2:C2F5CHO; Product distribution; UV-irradiation;

DOI:10.1016/j.cplett.2003.09.085

Reference yield:

Bromotrifluoromethane (75-63-8) → hypofluorous acid trifluoromethyl ester (373-91-1) + Carbonyl fluoride (353-50-4) + carbonyl bromide fluoride (753-56-0) + trifluoromethan (75-46-7) + trifluoromethanol (1493-11-4)

Guidance literature:

With hydrogen; oxygen; at 469 ℃; under 500 Torr; Thermodynamic data; Product distribution; E(act); further reaction times,;

Reference yield:

1,1,1,2-tetrafluoroethane (811-97-2) → Carbonyl fluoride (353-50-4) + formyl fluoride (1493-02-3) + trifluoroacetyl fluoride (354-34-7) + trifluoromethanol (1493-11-4) + Bis(trifluoromethyl)trioxide (1718-18-9)

Guidance literature:

With air; water; chlorine; at 22.9 ℃; under 700 Torr; Product distribution; Irradiation; other partial pressures of the components; reaction without water;

DOI:10.1021/j100131a033

upstream raw materials:

trifluoromethyl hypochlorite

methane

trifluoroketone

ethane

Downstream raw materials:

Carbonyl fluoride

1-(3-trifluoromethoxy-phenyl)ethanone

1-[4-(trifluoromethoxy)phenyl]ethan-1-one

Refernces

Noncatalytic electrophilic oxyalkylation of anilines with 2-trifluoroacetyl-1,3-benzothiazole

10.1055/s-0029-1218712

The research focuses on the noncatalytic electrophilic oxyalkylation of anilines with 2-trifluoroacetyl-1,3-benzothiazole, aiming to form trifluoromethyl-substituted alcohols. The study investigates the reaction's regioselectivity, which is found to be highly dependent on the structure of the aniline used. Various substituted anilines (compounds 2–18) were reacted with 2-trifluoroacetyl-1,3-benzothiazole (1a) under heating in toluene at 60–100 °C for 0.5–4 hours, yielding the desired trifluoromethyl alcohols 2a–18a in 25–99% yields. The reactions' outcomes were analyzed using 1H NMR, 13C NMR, 19F NMR, and APSI MS to determine the structures and confirm the formation of the products, with particular attention to the ortho/para-substitution patterns influenced by the meta-substituents on the aniline reactants.