HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ethyl 2,6-dichloro-5-fluoro-beta-oxo-3-pyridinepropionate
Ethyl 3-[2 · Ethyl 2,6-dichloro-5 · Pyridine-3-Acetoacetate · Tosufloxacin Impurity 1 · Ethyl 2,6-Dichloro-5-Fluoro · Lactide Impurity 3 (meso-Lactide) · Fluorine chlorine nicotinic acid ester · 2,6-Dichloro-5-Fluoronicothinic acetale
Identifiers & Physical Properties
| CAS No. | 96568-04-6 |
|---|---|
| Molecular formula | C10H8Cl2FNO3 |
| Average molar mass | 280.08 g/mol |
| Monoisotopic mass | 278.9865267 g/mol |
| SMILES | CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl |
| InChIKey | IEUHWNLWVMLHHC-UHFFFAOYSA-N |
| PubChem CID | 2733708 |
| ChEMBL | CHEMBL3185319 |
| EC No. | 627-012-4 |
| DTXSID | DTXSID4049379 |
Chemical & Physical Properties
| XLogP | 2.9 |
|---|---|
| Topological polar surface area | 56.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 5 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 303 |
| Melting point | 68-72 °C (lit.) |
| Boiling point | 349.9±37.0 °C(Predicted) |
| Density | 1.4602 (estimate) |
| Storage conditions | Sealed in dry,Store in freezer, under -20°C |
| Solubility | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) |
| Physical state | Solid |
| pKa (acidity coefficient) | 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 | 96568-04-6(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36-37/39 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Customs code | 29333990 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (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 Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29333990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-36-37/39 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
Enoxacin intermediate.
General Description
Ethyl 2,6-dichloro-5-fluoro-β-oxo-3-pyridinepropionate is a β-keto ester.