HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 3,3,3-trifluoro-2-oxopropanoate
METHYL 3,3,3-TRIFLUOROPYRUVATE · 3,3,3-trifL · uoropyruvate · RARECHEM AL BF 1300 · Methyl 3,3,3-trifluorop · METHYL TRIFLUOROPYRUVATE · Methyl trifluoroacetonate · Methyltrifluoropyruvate97%
Identifiers & Physical Properties
| CAS No. | 13089-11-7 |
|---|---|
| Molecular formula | C4H3F3O3 |
| Average molar mass | 156.06 g/mol |
| Monoisotopic mass | 156.00342844 g/mol |
| SMILES | COC(=O)C(=O)C(F)(F)F |
| InChIKey | XGLLQDIWQRQROJ-UHFFFAOYSA-N |
| PubChem CID | 2734931 |
| EC No. | 629-146-9 |
| DTXSID | DTXSID30370581 |
Chemical & Physical Properties
| XLogP | 1.1 |
|---|---|
| Topological polar surface area | 43.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 2 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 160 |
| Boiling point | 86 °C(lit.) |
| Density | 1.529 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.332(lit.) |
| Flash point | 80 °F |
| Storage conditions | Sealed in dry,Store in freezer, under -20°C |
| Physical state | Liquid |
| Specific gravity | 1.528 |
| Color | Clear colorless to light yellow |
| BRN | 1863490 |
| InChI | InChI=1S/C4H3F3O3/c1-10-3(9)2(8)4(5,6)7/h1H3 |
| InChIKey | XGLLQDIWQRQROJ-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C(=O)C(F)(F)F |
| CAS DataBase Reference | 13089-11-7(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS02,GHS07 |
| Signal word | Warning |
| GHS hazard statements | H226-H315-H319-H335 |
| GHS precautionary statements | P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | C,F,Xi |
| Risk statements (R) | 10 |
| Safety statements (S) | 45-36/37/39-26-16-24/25 |
| UN transport number | UN 1993 3/PG 3 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Flammable |
| Hazard class | 3Flam. Liq. 3 |
| Packing group | III |
| Customs code | 29183000 |
| Storage class | 3 - Flammable liquids |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | WarningH226 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]H315 (14.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (14.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 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 | Flam. Liq. 3 (97.9%)Skin Irrit. 2 (14.6%)Eye Irrit. 2A (14.6%)STOT SE 3 (12.5%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 1993 3/PG 3 |
| Customs code | 29183000 |
| Risk statements (R) | 10 |
| Signal word | Warning |
| GHS pictogram | GHS02,GHS07 |
| Hazard symbols | C,F,Xi |
| hazard_note | Flammable |
| Safety statements (S) | 45-36/37/39-26-16-24/25 |
| Hazard class | 3Flam. Liq. 3 |
| Storage class | 3 - Flammable liquids |
| Packing group | III |
| GHS hazard statements | H226-H315-H319-H335 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
Methyl 3,3,3-trifluoropyruvate may be used in the synthesis of:2-hydroxy-2-trifluoromethylbutan-4-olides2-(trifluoromethyl)butan-4-olides4-trifluoromethyl-(2H)-pyridazin-3-onesmethyl 3-methoxy-2-trifluoromethylacrylate
General Description
Methyl 3,3,3-trifluoropyruvate is an alkyl 3,3,3-trifluoropyruvate that can be synthesized using hexafluoropropene-1,2-oxide (HFPO) as a starting material. It reacts with aromatic amines, benzylic manoamines and diamines to form the corresponding hemiaminals.