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Basic information
- CAS
5432-19-9- Standard SMILES
CCOC(=O)C(Cc1cccc([N+](=O)[O-])c1)(NC(C)=O)C(=O)OCC- InChIKey
DVHDKDFOJBEZEA-UHFFFAOYSA-N- Molecular formula
- C16H20N2O7
- Average molar mass
- 352.34 g/mol
- Monoisotopic mass
- 352.12705098
Names & identifiers
- Preferred name
- Diethyl (acetylamino)(3-nitrobenzyl)malonate
- IUPAC
- diethyl 2-acetamido-2-[(3-nitrophenyl)methyl]propanedioate
- English name
- NSC22683
- Molecular formula
- C16H20N2O7
- Molecular weight
- 352.34
Names & synonyms
5432-19-9Diethyl (acetylamino)(3-nitrobenzyl)malonatediethyl(acetylamino)(3-nitrobenzyl)propanedioatediethyl 2-acetamido-2-[(3-nitrophenyl)methyl]propanedioateMFCD00219804Propanedioic acid, (acetylamino)[(3-nitrophenyl)methyl]-, diethyl ester1,3-diethyl 2-acetamido-2-[(3-nitrophenyl)methyl]propanedioateNSC22683SCHEMBL6747616DTXSID40969384ALBB-028485NSC-22683
Show more names
Propanedioic acid, 2-(acetylamino)-2-[(3-nitrophenyl)methyl]-, 1,3-diethyl ester
AKOS025119971LS-09859DS-010786Diethyl 2-acetamido-2-(3-nitrobenzyl)malonateH44068Diethyl 2-(acetylamino)-2-(3-nitrobenzyl)malonateDiethyl 2-(acetylamino)-2-(3-nitrobenzyl)malonate #1,3-Diethyl 2-acetamido-2-[(3-nitrophenyl)-methyl]propanedioate
Database identifiers
- CAS
5432-19-9- PubChem CID
- 229243
- DTXSID
DTXSID40969384
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 497
Physicochemical properties
- Melting point
- 157 · 157-158 °C
- Boiling point
- 524.7 · 524.7±50.0 °C(Predicted)
- Density
- 1.262 · 1.262±0.06 g/cm3(Predicted)
- pka
- 11.82 · 11.82±0.46(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
2 records
Compound notes
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