3-Bromo-1,1,1-trifluorobutan-2-one

Base Information

• Chemical Name: 3-Bromo-1,1,1-trifluorobutan-2-one
• CAS No.: 382-01-4
• Molecular Formula: C₄H₄BrF₃O
• Molecular Weight: 204.974
• Hs Code.: 2914700090
• European Community (EC) Number: 670-369-6
• DSSTox Substance ID: DTXSID20959147
• Nikkaji Number: J1.170.149C
• Mol file: 382-01-4.mol

Synonyms:3-bromo-1,1,1-trifluorobutan-2-one;382-01-4;3-Bromo-1,1,1-trifluoro-2-butanone;C4H4BrF3O;2-Butanone, 3-bromo-1,1,1-trifluoro-;3-bromo-1,1,1-trifluoro-butan-2-one;C4-H4-Br-F3-O;SCHEMBL1135458;AMY1238;DTXSID20959147;MFCD00236599;1,1,1-trifluoro-3-bromo-2-butanone;AKOS007930013;3-bromo-1, 1, 1-trifluorobutan-2-one;AS-50110;Phosphoricacid1,3-phenylenetetraphenylester;FT-0615119;EN300-141009;O10950;A824047

Chemical Property of 3-Bromo-1,1,1-trifluorobutan-2-one

Chemical Property:

• Refractive Index: 1.3805 (589.3 nm 20℃)
• Boiling Point: 122.5 °C at 760 mmHg
• Flash Point: 27.9 °C
• PSA: 17.07000
• Density: 1.685 g/cm³
• LogP: 1.90120
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 203.93976
• Heavy Atom Count: 9
• Complexity: 120

Purity/Quality:

98%, ^*data from raw suppliers

3-Bromo-1,1,1-trifluorobutan-2-One ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)C(F)(F)F)Br

Technology Process of 3-Bromo-1,1,1-trifluorobutan-2-one

There total 1 articles about 3-Bromo-1,1,1-trifluorobutan-2-one 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:

1,1,1-trifluoro-2-butanone (381-88-4) → 3-bromo-1,1,1-trifluoro-2-butanone (382-01-4)

Guidance literature:

With sulfuric acid; bromine;

DOI:10.1021/jo01117a623 DOI:10.1021/ja01597a052

Reference yield: 72.0%

3-bromo-1,1,1-trifluoro-2-butanone (382-01-4) + benzaldehyde (100-52-7) → (E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-en-2-ol

Guidance literature:

With titanium(IV) isopropylate; triphenylphosphine; at 100 ℃; for 22h;

Reference yield: 60.0%

3-bromo-1,1,1-trifluoro-2-butanone (382-01-4) + m-Chlorobenzaldehyde (587-04-2) → 4-(3-Chlorophenyl)-1,1,1-trifluoro-3-methylbut-3-en-2-ol

Guidance literature:

With titanium(IV) isopropylate; triphenylphosphine; at 100 ℃; for 22h;

upstream raw materials:

1,1,1-trifluoro-2-butanone

Downstream raw materials:

3,3-dibromo-1,1,1-trifluoro-2-butanone