Ethyl 3-bromo-2,4,5-trifluorobenzoylacetate
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Basic information
- CAS
104222-46-0- Standard SMILES
CCOC(=O)CC(=O)c1cc(F)c(F)c(Br)c1F- InChIKey
SWZVGWDMALRZMD-UHFFFAOYSA-N- Molecular formula
- C11H8BrF3O3
- Average molar mass
- 325.08 g/mol
- Monoisotopic mass
- 323.96089
Names & identifiers
- Preferred name
- Ethyl 3-bromo-2,4,5-trifluorobenzoylacetate
- IUPAC
- ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-3-oxopropanoate
- English name
- Ethyl 3-bromo-2,4,5-trifluorobenzoylacetate
- Molecular formula
- C11H8BrF3O3
- Molecular weight
- 325.08
Names & synonyms
104222-46-0ETHYL 3-BROMO-2,4,5-TRIFLUOROBENZOYLACETATEethyl 3-(3-bromo-2,4,5-trifluorophenyl)-3-oxopropanoateSCHEMBL2915243DTXSID30442252SWZVGWDMALRZMD-UHFFFAOYSA-NEthyl 3-(3-bromo-2,4,5-trifluoro-phenyl)-3-oxo-propanoateMFCD12965122AKOS015914608CS-0440156ETHYL 3-BROMO-2,4,5-TRIFLUOROBENZOYLACETATE(WXG03329)Benzenepropanoic acid, 3-bromo-2,4,5-trifluoro-β-oxo-, ethyl ester
Show more names
3-(3-bromo-4,5-difluorophenyl)-2-fluoro-3-oxopropanoic acid ethyl ester
Database identifiers
- CAS
104222-46-0- PubChem CID
- 10592111
- DTXSID
DTXSID30442252
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Melting point
- 85 · 85-88 °C
- Boiling point
- 332.621 · 332.621±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.603 · 1.603±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.32 · 10.320±0.50(predicted)
- HS Code
- 2918290090 · 2918290090
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
- hs_code
- 2918290090
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Related reactions
11 records
Compound notes
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