Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoate
Completing data — refresh the page later to see the latest
Basic information
- CAS
94695-50-8- Standard SMILES
CCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F- InChIKey
KWDVJYLIAJHEOW-UHFFFAOYSA-N- Molecular formula
- C11H8F4O3
- Average molar mass
- 264.17 g/mol
- Monoisotopic mass
- 264.040957
Names & identifiers
- Preferred name
- Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoate
- IUPAC
- ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
- English name
- Ethyl 2,3,4,5-tetrafluorobenzoyl acetate
- Molecular formula
- C11H8F4O3
- Molecular weight
- 264.17
Names & synonyms
EC 700-167-6Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoateethyl 2,3,4,5-tetrafluoro-beta-oxobenzenepropanoateRefChem:595039700-167-694695-50-8Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoateEthyl 2,3,4,5-tetrafluorobenzoylacetateEthyl (2,3,4,5-Tetrafluorobenzoyl)acetateethyl 3-(2,3,4,5-tetrafluorophenyl)-3-oxopropanoateMFCD005230202,3,4,5-Tetrafluorobenzoylacetic Acid Ethyl Ester
Show more names
Ethyl 2SKL919Levofloxacin-17Levofloxacin Impurity V5-tetrafluorobenzoyl acetateEthyl(2,3,4,5-tetrafluorobenzoethy-2,3,4,5-tetrafluorobenzoylacetateETHYL 2,3,4,5-TETRAFLUOROBENZOYL ACETATE2,3,4,5-Tetrafluorobenzoyl acetate ethylMethyl (2,3,4,5-Tetrafluoro-Benzoyl)Acetate
2,3,4,5-tetrafluorobenzoylacetic acid, ethyl esterethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propionateethyl 2,3,4,5-tetrafluorobenzoyl-acetateE07593-Oxo-3-(2,3,4,5-tetrafluorophenyl)propionic Acid Ethyl Ester(2,3,4,5-Tetrafluorobenzoyl)acetic Acid Ethyl EsterEthyl (2345-Tetrafluorobenzoyl)acetateSCHEMBL1185918
Database identifiers
- CAS
94695-50-8- PubChem CID
- 600916
- DTXSID
DTXSID70344983- EC Number
- 700-167-6
- Nikkaji
- J340.036K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Melting point
- 41 · 41-44°C
- Boiling point
- 100 °C · 100 °C / 0.1mmHg
- Density
- 1.384 · 1.384
- Flash point
- 123 ℃ · 123℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 10.51 · 10.51±0.50(Predicted)
- color
- Off-White to Beige
- InChI
- InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3
- InChIKey
- KWDVJYLIAJHEOW-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)CC(C1=CC(F)=C(F)C(F)=C1F)=O
- CAS DataBase Reference
- 94695 · 94695-50-8(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 26-01-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/1112
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 29183000
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Hazard statements
- H314
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Applications
Uses2,3,4,5-Tetrafluorobenzoylacetic Acid Ethyl Ester is a fluorinated benzoylacetate used as a synthetic reagent in the preparation of antibacterial and potential antitumor agents.
UsesEthyl 2,3,4,5-tetrafluorobenzoyl acetate is a fluorinated benzoylacetate used as a synthetic reagent in the preparation of antibacterial and potential antitumor agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
71 records
Compound notes
Loading…