HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Chloro-1-(3,4-difluorophenyl)ethanone
2-Chloro-1-(3,4-difluorophenyl)ethan-1-one · Fluconazole Impurity 6 · Ticagrelor Impurity 148 · 3,4-Difluorophenacyl chloride · α-Chloro-3,4-difluorobenzophenone · a-Chloro-3,4-difluoroacetophenone · 2-Chloro-3',4'-difluoroacetophenone · 2-chloro-1(3,4-difuorophenyl)ethanone
Identifiers & Physical Properties
| CAS No. | 51336-95-9 |
|---|---|
| Molecular formula | C8H5ClF2O |
| Average molar mass | 190.57 g/mol |
| Monoisotopic mass | 189.9996988 g/mol |
| SMILES | O=C(CCl)c1ccc(F)c(F)c1 |
| InChIKey | VMEDAWUIKFAFJQ-UHFFFAOYSA-N |
| PubChem CID | 2392321 |
| ChEMBL | CHEMBL5282020 |
| EC No. | 610-651-8 |
| DTXSID | DTXSID40368434 |
Chemical & Physical Properties
| XLogP | 2.6 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 174 |
| Melting point | 31-32 °C(Solv: ethanol (64-17-5)water (7732-18-5)) |
| Boiling point | 256.3±25.0 °C(Predicted) |
| Density | 1.353±0.06 g/cm3(Predicted) |
| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
| Solubility | soluble in Methanol |
| Physical state | powder to lump |
| Color | White to Light yellow |
| Sensitivity | Lachrymatory |
| InChI | InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2 |
| InChIKey | VMEDAWUIKFAFJQ-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(F)C(F)=C1)CCl |
| CAS DataBase Reference | 51336-95-9(CAS DataBase Reference) |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314-H290 |
| GHS precautionary statements | P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 |
| Hazard symbols | C,Xi |
| UN transport number | UN 3261 8/PG II |
| Hazard class | IRRITANT |
| Packing group | II |
| Customs code | 2914790090 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | DangerH290 (20%): May be corrosive to metals [Warning Corrosive to Metals]P233, P234, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P390, P403, P403+P233, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | REACH registered substance: 2-Chloro-1-(3,4-difluorophenyl)ethanone (EC: 610-651-8) |
| Hazard Classes and Categories | Met. Corr. 1 (20%) |
| UN transport number | UN 3261 8/PG II |
| Customs code | 2914790090 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C,Xi |
| Hazard class | IRRITANT |
| Packing group | II |
| GHS hazard statements | H314-H290 |
| REACH registrations | Active |
| GHS precautionary statements | P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 |
Applications & Uses
Uses
2-Chloro-1-(3,4-difluoro-phenyl)-ethanone is mainly used as an organic synthesis intermediate component. It can be used to prepare (1R,2R)-Ethyl 2-(3,4-difluorophenyl)cyclopropanecarboxylate, (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (R)-2-hydroxy-2- phenylacetate, and 2-Arylcyclopropylamines.