1-(2,4-Dimethylphenyl)-4,4,4-trifluorobutane-1,3-dione
Basic information
- CAS
94856-20-9- Standard SMILES
Cc1ccc(C(=O)CC(=O)C(F)(F)F)c(C)c1- InChIKey
DSEGNKJPZXXYBD-UHFFFAOYSA-N- Molecular formula
- C12H11F3O2
- Average molar mass
- 244.21 g/mol
- Monoisotopic mass
- 244.07111408
Names & identifiers
- Preferred name
- 1-(2,4-Dimethylphenyl)-4,4,4-trifluorobutane-1,3-dione
- IUPAC
- 1-(2,4-dimethylphenyl)-4,4,4-trifluorobutane-1,3-dione
- English name
- 1-(2,4-dimethylphenyl)-4,4,4-trifluorobutane-1,3-dione
- Molecular formula
- C12H11F3O2
- Molecular weight
- 244.211
Names & synonyms
94856-20-91-(2,4-Dimethylphenyl)-4,4,4-trifluorobutane-1,3-dione1-(2,4-Dimethylphenyl)-4,4,4-trifluoro-1,3-butanedione1,3-Butanedione, 1-(2,4-dimethylphenyl)-4,4,4-trifluoro-Celecoxib Impurity N2SCHEMBL4588485DTXSID30625725DSEGNKJPZXXYBD-UHFFFAOYSA-NMFCD03420704AKOS000210698F799381-(2,4-dimethylphenyl)-4,4,4-tris(fluoranyl)butane-1,3-dione
Show more names
Celecoxib Impurity 57
Database identifiers
- CAS
94856-20-9- PubChem CID
- 22456017
- DTXSID
DTXSID30625725
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses1-(2,4-Dimethylphenyl)-4,4,4-trifluoro-1,3-butanedione is an intermediate in the synthesis of 2-Methyl-Celecoxib (M330703) which is an analog of the anti-inflammatory drug Celecoxib (C251000). Celecoxib is a selective cyclooxygenase-2 (COX-2) inhibitor.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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