Basic information
- CAS
116046-53-8- Standard SMILES
CCOC(=O)C(C(C)=O)C(F)(F)F- InChIKey
AQRYRSMBPVPPMZ-UHFFFAOYSA-N- Molecular formula
- C7H9F3O3
- Average molar mass
- 198.14 g/mol
- Monoisotopic mass
- 198.05037863
Names & identifiers
- Preferred name
- Ethyl 3-oxo-2-(trifluoromethyl)butanoate
- IUPAC
- ethyl 3-oxo-2-(trifluoromethyl)butanoate
- English name
- ethyl 3-oxo-2-(trifluoromethyl)butanoate
- Molecular formula
- C7H9F3O3
- Molecular weight
- 198.14
Names & synonyms
Ethyl 3-oxo-2-(trifluoromethyl)butanoate116046-53-8DTXSID40336759RefChem:343499DTXCID30287847971-970-9Butanoic acid, 3-oxo-2-(trifluoromethyl)-, ethyl esterMFCD21950389SCHEMBL3383070ethyl 2-trifluoromethylacetoacetateREA04653Ethyl 2-(trifluoromethyl)acetoacetate
Show more names
AKOS018116905Ethyl3-oxo-2-(trifluoromethyl)butanoateAS-43590DB-187235CS-0308360Ethyl 3-oxo-2-(trifluoromethyl)butanoate #EN300-1170702-Trifluoromethyl-3-oxobutanoic acid, ethyl ester
Database identifiers
- CAS
116046-53-8- PubChem CID
- 536112
- DTXSID
DTXSID40336759- EC Number
- 971-970-9
- Nikkaji
- J952.638B
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Boiling point
- 177.5 · 177.5±35.0 °C(Predicted)
- Density
- 1.227 · 1.227±0.06 g/cm3(Predicted)
- pka
- 6.01 · 6.01±0.46(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H227 (100%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (100%)
Chemistry & industry
Suppliers7 total
韶远科技（上海）有限公司4000665055 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
泰迩生物医药泰州有限公司052386810091 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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