Ethyl 2-(3-nitrobenzylidene)acetoacetate
Basic information
- CAS
39562-16-8- Standard SMILES
CCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O- InChIKey
YOPMSDPIOQUWFE-XYOKQWHBSA-N- Molecular formula
- C13H13NO5
- Average molar mass
- 263.25 g/mol
- Monoisotopic mass
- 263.07937252
Overview
See also: Ethyl (Z) 2-(3-nitrobenzyliden)acetoacetate (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- Ethyl 2-(3-nitrobenzylidene)acetoacetate
- IUPAC
- ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
- English name
- Ethyl 2-acetyl-3-(3-nitrophenyl)propenoate
- Molecular formula
- C13H13NO5
- Molecular weight
- 263.25
Names & synonyms
Ethyl 2-(3-nitrobenzylidene)acetoacetateEC 404-490-0RefChem:593815404-490-039562-16-8ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoateethyl 2-(3-nitrobenzylidene)-3-oxobutanoateethyl (2E)-2-[(3-nitrophenyl)methylene]-3-oxo-butanoateNSC637307Ethyl 2-(3-Nitrobenzylidene)acetoacetate; Ethyl 2-(3'-Nitrobenzylidene)acetoacetate; Ethyl 2-(m-Nitrobenzylidene)acetoacetate; 2-[(3-Nitrophenyl)methylene]-3-oxo-Butanoic Acid Ethyl Ester;Lercanidipine Impurity 19SCHEMBL7312484
Show more names
Ethyl 2-(3-nitrobenzylidene)-3-oxobutyrateNSC 6373072-ACETYL-3-(3-3-NITROBENZYLIDENEETHYLESTER2-(m-nitrobenzylidene)acetoacetateEthyl 3-nitrobenzylideneacetoacetateEthyl 2-(3-nitrobenzyl)-3-oxobutanoateEthyl -aceto-(m-nitrobenzylidene)acetateEthyl 2-acetyl-3-(3-nitrophenyl)propenoate2-(3-Nitrobenzyliden)acetessigsaeure-ethylester
SCHEMBL29419556SCHEMBL29419558YOPMSDPIOQUWFE-XYOKQWHBSA-N111304-32-6MFCD00713511AKOS001484925111304-30-4(E)-ethyl 2-(3-nitrobenzylidene)-3-oxobutanoate
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 89.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 396
Physicochemical properties
- Melting point
- 160 ℃ · 160℃ (ethanol )
- Boiling point
- 399.2 · 399.2±32.0 °C(Predicted)
- Density
- 1.261 · 1.261±0.06 g/cm3(Predicted)
- storage temp.
- Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Pale Yellow
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 317 · H317-H318-H412
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P273-P501
- Hazard Codes
- Xi
- Risk Statements
- 41 · 41-43-52/53
- Safety Statements
- 24 · 24-26-37/39-61
- REACH Registrations
- Active
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
Danger
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Danger
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationREACH registered substance: Ethyl 2-(3-nitrobenzylidene)acetoacetate (EC: 404-490-0)
Hazard Classes and Categories
Acute Tox. 4 (50%)
Eye damage - category 1
Eye Dam. 1
Safety data
- risk_code
- 41-43-52/53
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- safety_code
- 24-26-37/39-61
- Hazard statements
- H317-H318-H412
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P273-P501
Chemistry & industry
Applications
UsesEthyl 3-Nitrobenzylideneacetoacetate is an intermediate in synthesizing 5-Ethyl-demethyl Lercanidipine (E913200), which is an impurity of Lercanidipine (L179000), a dihydropyridine calcium channel blocker.
Upstream & downstream products
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…