Basic information
- CAS
96568-04-6- Standard SMILES
CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl- InChIKey
IEUHWNLWVMLHHC-UHFFFAOYSA-N- Molecular formula
- C10H8Cl2FNO3
- Average molar mass
- 280.08 g/mol
- Monoisotopic mass
- 278.9865267
Names & identifiers
- Preferred name
- Ethyl 2,6-dichloro-5-fluoro-beta-oxo-3-pyridinepropionate
- IUPAC
- ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropanoate
- English name
- Ethyl 2,6-dichloro-5-fluoro-pyridine-3-acetoacetate
- Molecular formula
- C10H8Cl2FNO3
- Molecular weight
- 280.08
Names & synonyms
96568-04-6DTXSID4049379Ethyl 2,6-dichloro-5-fluoro-beta-oxo-3-pyridinepropionateDTXCID1029338RefChem:342267627-012-4ethyl 3-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxopropanoateEthyl 3-(2,6-Dichloro-5-fluoro-3-pyridyl)-3-oxopropionateMFCD007995353-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxopropanoic acid ethyl esterAKOS015838712NCGC00260451-01
Show more names
Ethyl 3-[2Ethyl 2,6-dichloro-5Pyridine-3-AcetoacetateTosufloxacin Impurity 1Ethyl 2,6-Dichloro-5-FluoroLactide Impurity 3 (meso-Lactide)Fluorine chlorine nicotinic acid ester2,6-Dichloro-5-Fluoronicothinic acetale2,6-Dichloro-5-Fluoronicothinic acetate2,6-Dichloro-5-Fluoro nicotinic acetale
E0811Ethyl 2,6-dichloro-5-fluoro-?-oxo-3-pyridinepropionateEthyl3-(2,6-Dichloro-5-fluoro-3-pyridyl)-3-oxopropionate3-(2,6-Dichloro-5-fluoro-3-pyridyl)-3-oxopropionic Acid Ethyl EsterETHYL 2,6-DICHLORO-5-FLUORONICOTINOYLACETATEethyl 3-(2,6-dichloro-5-fluoro(3-pyridyl))-3-oxopropanoateEthyl 2,6-dichloro-5-fluornicotinoylacetateethyl-2,6-dichloro-5-fluoro-nicotinylacetate
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 56.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 303
Physicochemical properties
- Melting point
- 68 · 68-72 °C (lit.)
- Boiling point
- 349.9 · 349.9±37.0 °C(Predicted)
- Density
- 1.4602 · 1.4602 (estimate)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.43 · 9.43±0.50(Predicted)
- color
- White to Off-White
- InChI
- InChI=1S/C10H8Cl2FNO3/c1-2-17-8(16)4-7(15)5-3-6(13)10(12)14-9(5)11/h3H,2,4H2,1H3
- InChIKey
- IEUHWNLWVMLHHC-UHFFFAOYSA-N
- SMILES
- C(C1C=C(F)C(Cl)=NC=1Cl)(=O)CC(=O)OCC
- CAS DataBase Reference
- 96568 · 96568-04-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
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)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesEnoxacin intermediate.
General DescriptionEthyl 2,6-dichloro-5-fluoro-β-oxo-3-pyridinepropionate is a β-keto ester.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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