HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-(2,6-Difluorophenyl)ethan-1-one
TIMTEC-BB SBB006686 · 2,6-DIFLUOROACETOPHENONE · 2',6'-difluoroacetophenone · 2',6'-Difluoroacetophenone>2',6'-Difluoroacetophenone98% · Acetophenone, 2',6'-difluoro- · 1-(2,6-Difluorophenyl)ethanone · 2',6'-Difluoroacetophenone 98% · Benzamide,4-(1,4-dimethylethyl)-
Identifiers & Physical Properties
| CAS No. | 13670-99-0 |
|---|---|
| Molecular formula | C8H6F2O |
| Average molar mass | 156.13 g/mol |
| Monoisotopic mass | 156.03867113 g/mol |
| SMILES | CC(=O)c1c(F)cccc1F |
| InChIKey | VGIIILXIQLXVLC-UHFFFAOYSA-N |
| PubChem CID | 83643 |
| EC No. | 237-151-9 |
| DTXSID | DTXSID10159891 |
Chemical & Physical Properties
| XLogP | 1.8 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 148 |
| Melting point | 52-55°C |
| Boiling point | 76-79 °C15 mm Hg(lit.) |
| Density | 1.197 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.48(lit.) |
| Flash point | 170 °F |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly), Ethyl Acetate (Slightly)Slightly soluble in water. |
| Physical state | Liquid |
| Specific gravity | 1.197 |
| Color | Clear colorless to slightly yellow |
| BRN | 2046068 |
| InChI | InChI=1S/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3 |
| InChIKey | VGIIILXIQLXVLC-UHFFFAOYSA-N |
| SMILES | C1C(F)=C(C(=O)C)C(F)=CC=1 |
| CAS DataBase Reference | 13670-99-0(CAS DataBase Reference) |
| NIST Chemistry Reference | Ethanone, 1-(2,6-difluorophenyl)-(13670-99-0) |
| 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) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37/39 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29147000 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| Customs code | 29147000 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36/37/39 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 10 - Combustible liquids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
2,6-Difluoroacetophenone was used in the synthesis of 2-amino-4-alkyl- and 2-amino-4-arylquinazolines.
General Description
2′,6′-Difluoroacetophenone undergoes ruthenium-catalyzed phenylation with phenylboronate via carbon-fluorine bond cleavage to yield 2′,6′-diphenylacetophenone.