CAS 31686-94-9 Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate (HCID 596593)

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Basic information

CAS: 31686-94-9
Standard SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1
InChIKey: LVLZSYCLOPEBSR-UHFFFAOYSA-N
Molecular formula: C12H11FO4
Average molar mass: 238.21 g/mol
Monoisotopic mass: 238.06413699

Names & identifiers

Preferred name: Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate
IUPAC: ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate
English name: ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate
Molecular formula: C12H11FO4
Molecular weight: 238.21

Names & synonyms

Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate31686-94-9DTXSID90344400RefChem:343720DTXCID60295475MFCD02672449ethyl 3-(4-fluorobenzoyl)pyruvateSCHEMBL1739390Ethyl 4-[4-fluorophenyl]-2,4-dioxobutyrateEthyl4-(4-fluorophenyl)-2,4-dioxobutanoateAKOS000210885DS-17462

Show more names

Ethyl 4-(4-fluorophenyl)ethyl 2,4-dioxo-4-(4-fluorophenyl)butanoateETHYL-4-(4-FLOURO PHENYL)-2,4-DI OXO BUTANOATEBenzenebutanoicacid,4-fluoro-α,γ-dioxo-,ethylesterBenzenebutanoic acid, 4-fluoro-α,γ-dioxo-, ethyl ester4-(4-Fluoro-phenyl)-2,4-dioxo-butyric acid ethyl esterBenzenebutanoic acid, 4-fluoro-.alpha.,.gaMMa.-dioxo-, ethyl ester

CS-0112624Ethyl 4-(4-fluorophenyl)-24-dioxobutanoateethyl 4-(4-fluorophenyl)-2,4-dioxo-butanoateEthyl 4-fluoro-a,g-dioxo-benzenebutanoateSY112821ST51079192Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate #F222990

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 60.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 306

Physicochemical properties

Boiling point: 360.9 · 360.9±22.0 °C(Predicted)
Density: 1.241 · 1.241±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6 · 6.00±0.25(Predicted)
Appearance: Light yellow to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313