Basic information
- CAS
267243-86-7- Standard SMILES
CCOC(=O)C(=CN(C)C)C(=O)C(F)(F)F- InChIKey
JXBLPDIZGMZWNB-UHFFFAOYSA-N- Molecular formula
- C9H12F3NO3
- Average molar mass
- 239.19 g/mol
- Monoisotopic mass
- 239.0769279
Names & identifiers
- Preferred name
- Butanoic acid, 2-[(dimethylamino)methylene]-4,4,4-trifluoro-3-oxo-, ethyl ester
- IUPAC
- ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate
- English name
- Ethyl 2-trifluoroacetyl-3-(N,N-dimethylamino)-2-propenoate
- Molecular formula
- C9H12F3NO3
- Molecular weight
- 239.19
Names & synonyms
267243-86-7Butanoic acid, 2-[(dimethylamino)methylene]-4,4,4-trifluoro-3-oxo-, ethyl esterButanoic acid, 2-((dimethylamino)methylene)-4,4,4-trifluoro-3-oxo-, ethyl esterRefChem:330687607-991-4ethyl 2-trifluoroacetyl-3-(N,N-dimethylamino)-2-propenoateethyl 2-[(dimethylamino)methylidene]-4,4,4-trifluoro-3-oxobutanoateethyl 2-((dimethylamino)methylene)-4,4,4-trifluoro-3-oxobutanoateSCHEMBL961668DTXSID401136804ethyl 2-(dimethyl-aminomethylidene)-4,4,4-trifluoro-3-oxobutanoate2-dimethylaminomethylene-4,4,4-trifluoro-3-oxo-butyric acid ethyl ester
Database identifiers
- CAS
267243-86-7- PubChem CID
- 53979199
- DTXSID
DTXSID401136804- EC Number
- 607-991-4
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Boiling point
- 194.5 · 194.5±40.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- pka
- 1.56 · 1.56±0.70(Predicted)
Chemistry & industry
Suppliers3 total
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
Related reactions
10 records
Compound notes
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