2,2,2-Trifluoro-1-(m-tolyl)ethanone

Base Information

• Chemical Name: 2,2,2-Trifluoro-1-(m-tolyl)ethanone
• CAS No.: 1736-06-7
• Molecular Formula: C9H7F3O
• Molecular Weight: 188.149
• Hs Code.: 2914700090
• European Community (EC) Number: 675-528-3
• DSSTox Substance ID: DTXSID80375026
• Nikkaji Number: J935.753J
• Wikidata: Q82163573
• ChEMBL ID: CHEMBL86868
• Mol file: 1736-06-7.mol

Synonyms:1736-06-7;2,2,2-trifluoro-1-(m-tolyl)ethanone;3'-Methyl-2,2,2-trifluoroacetophenone;2,2,2-trifluoro-1-(3-methylphenyl)ethanone;2,2,2-trifluoro-1-m-tolylethanone;2,2,2-trifluoro-1-(3-methylphenyl)ethan-1-one;Ethanone, 2,2,2-trifluoro-1-(3-methylphenyl)-;CHEMBL86868;MFCD00461893;3-Methyl-2,2,2-trifluoroacetophenone;3/'-METHYL-2,2,2-TRIFLUOROACETOPHENONE;Ethanone,2,2,2-trifluoro-1-(3-methylphenyl)-;SCHEMBL312610;DTXSID80375026;NOHRMVQCINHTNH-UHFFFAOYSA-N;BBL101589;BDBM50281125;STL555385;2,2,2-Trifluoro-1-m-tolyl-ethanone;AKOS005259702;FS-1707;2,2,2-trifluoro-1-(m-tolyl)-ethanone;AM20030154;CS-0153233;FT-0691300;3'-Methyl-alpha,alpha,alpha-trifluoroacetophenone;A811538;J-010925

Chemical Property of 2,2,2-Trifluoro-1-(m-tolyl)ethanone

Chemical Property:

• Boiling Point: 194.8 °C at 760 mmHg
• Flash Point: 78.2 °C
• PSA: 17.07000
• Density: 1.224 g/cm³
• LogP: 2.74000
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 188.04489933
• Heavy Atom Count: 13
• Complexity: 198

Purity/Quality:

98%, ^*data from raw suppliers

3''-?Methyl-?2,?2,?2-?trifluoroacetophenon?e ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C(=O)C(F)(F)F
• Uses: 3''-?Methyl-?2,?2,?2-?trifluoroacetophenon?e is a reactant used in the synthesis of (trifluoromethyl)phenyldiazirines for use in photoaffinity labelling.

Technology Process of 2,2,2-Trifluoro-1-(m-tolyl)ethanone

There total 16 articles about 2,2,2-Trifluoro-1-(m-tolyl)ethanone 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: 85.0%

ethyl-3,3,3-trifluoropyruvate (13081-18-0) + 3-methylbenzenediazonium tetrafluoroborate (1422-76-0) → 3'-methyl-2,2,2-trifluoroacetophenone (1736-06-7)

Guidance literature:

With copper(I) oxide; In dichloromethane; dimethyl sulfoxide; at 20 ℃; for 16h; Inert atmosphere; Sealed tube;

DOI:10.1002/chem.201604300

Reference yield: 77.0%

meta-bromotoluene (591-17-3) + trifluoroacetic acid (76-05-1) → 3'-methyl-2,2,2-trifluoroacetophenone (1736-06-7)

Guidance literature:

meta-bromotoluene; With magnesium; In diethyl ether; for 1h; Heating;

trifluoroacetic acid; In diethyl ether; for 2h; Further stages.; Heating;

DOI:10.1021/jm010826r

Reference yield: 77.0%

lithium trifluoroacetate (2923-17-3) + m-tolylmagnesium bromide (28987-79-3) → 3'-methyl-2,2,2-trifluoroacetophenone (1736-06-7)

Guidance literature:

In tetrahydrofuran; diethyl ether; for 2h; Heating;

DOI:10.1007/BF00978451

upstream raw materials:

lithium trifluoroacetate

m-tolylmagnesium bromide

trifluoroacetic acid

trifluoroacetic anhydride

Downstream raw materials:

1-(3-methylphenyl)-2,2,2-trifluoroethanol

1-(3-methylphenyl)-1-(trifluoromethyl)ethanol

1-(3-(bromomethyl)phenyl)-2,2,2-trifluoroethanone

N-(1-ethoxy-2,2,2-trifluoro-1-(3-methylphenyl)ethyl)-P,P-diphenylphosphinic amide