CAS 5814-38-0 Ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate (HCID 602482)

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Basic information

CAS: 5814-38-0
Standard SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(Cl)cc1
InChIKey: BDFNRYGGOPNIAG-UHFFFAOYSA-N
Molecular formula: C12H11ClO4
Average molar mass: 254.66 g/mol
Monoisotopic mass: 254.03458651

Names & identifiers

Preferred name: Ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate
IUPAC: ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate
English name: Ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate
Molecular formula: C12H11ClO4
Molecular weight: 254.67

Names & synonyms

Ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate5814-38-0DTXSID50345190RefChem:343716DTXCID00296264853-197-8MFCD01935972Ethyl 4-chloro-a,g-dioxo-benzenebutanoateEthyl 4-(4-chlorophenyl)-2,4-dioxobutyrate2-Oxo-3-[3-chlorobenzoyl]propanoic acid, ethyl esterBenzenebutanoic acid, 4-chloro-a,g-dioxo-, ethyl esterbenzenebutanoic acid, 4-chloro-alpha,gamma-dioxo-, ethyl ester

Show more names

ethyl 4-chlorobenzoylpyruvateEthyl 4-chloro-α,γ-dioxobenzenebutanoateEthyl 4-chloro-α,γ-dioxobenzenebutanoate4-(4-chlorophenyl)-2,4-dioxobutanoic acid ethyl esterBenzenebutanoic acid, 4-chloro-α,γ-dioxo-, ethyl ester4-(4-chlorophenyl)-2,4-diketo-butyric acid ethyl ester

Ethyl 4-[4-chlorophenyl]-2,4-dioxobutyrateSCHEMBL16862174-(4-chlorophenyl)-2,4-dioxo-butyric acid ethyl esterALBB-012099Benzenebutanoic acid, 4-chloro-.alpha.,.gamma.-dioxo-, ethyl esterSBB018653STK662687AKOS000210837

Database identifiers

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 60.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 306

Physicochemical properties

Melting point: 61 · 61-62.5 °C (decomp)
Boiling point: 392.8 · 392.8±22.0 °C(Predicted)
Density: 1.276 · 1.276±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 5.73 · 5.73±0.25(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.