Ethyl 4-nitrobenzoylacetate - CAS 838-57-3
Catalog: |
BB037101 |
Product Name: |
Ethyl 4-nitrobenzoylacetate |
CAS: |
838-57-3 |
Synonyms: |
ethyl 3-(4-nitrophenyl)-3-oxopropanoate |
IUPAC Name: | ethyl 3-(4-nitrophenyl)-3-oxopropanoate |
Description: | Ethyl 4-nitrobenzoylacetate (CAS# 838-57-3) is used as a reactant in the preparation of ureidopyrimidones. |
Molecular Weight: | 237.21 |
Molecular Formula: | C11H11NO5 |
Canonical SMILES: | CCOC(=O)CC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
InChI: | InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3 |
InChI Key: | NGRXSVFCLHVGKU-UHFFFAOYSA-N |
Boiling Point: | 344.7 °C at 760 mmHg |
Density: | 1.276 g/cm3 |
Appearance: | Yellow powder |
MDL: | MFCD00007357 |
LogP: | 2.25390 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22728358 | 20120531 | Reaction of iodonium ylides of 1,3-dicarbonyl compounds with HF reagents | Molecules (Basel, Switzerland) |
21580028 | 20091216 | (Z)-Ethyl 2-hydroxy-imino-2-(4-nitro-benz-yl)ethanoate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 302 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 237.06372245 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 237.06372245 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 89.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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