Basic information
- CAS
968-29-6- Standard SMILES
O=C(CC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1- InChIKey
QVWSMRKZRQSUSV-UHFFFAOYSA-N- Molecular formula
- C15H12N2O4
- Average molar mass
- 284.27 g/mol
- Monoisotopic mass
- 284.07970687
Overview
See also: 2-Benzoyl-4'-nitroacetanilide (annotation moved to).
Names & identifiers
- Preferred name
- N-(4-nitrophenyl)-3-oxo-3-phenylpropanamide
- IUPAC
- N-(4-nitrophenyl)-3-oxo-3-phenylpropanamide
- English name
- NSC4684
- Molecular formula
- C15H12N2O4
- Molecular weight
- 284.27
Names & synonyms
N-(4-nitrophenyl)-3-oxo-3-phenylpropanamide968-29-6MLS002637769NSC4684Benzenepropanamide,n-(4-nitrophenyl)-b-oxo-CHEMBL1889950SCHEMBL14407609DTXSID60902213HMS3091J13NSC-4684AKOS024323174SMR001547287
Show more names
2-BENZOYL-4'-NITROACETANILIDE3-oxo-3-phenyl-N-(4-nitrophenyl)propanamideBenzenepropanamide, N-(4-nitrophenyl)-β-oxo-
DS-010197
Database identifiers
- CAS
968-29-6- PubChem CID
- 221027
- DTXSID
DTXSID60902213- ChEMBL
CHEMBL1889950- Nikkaji
- J427.382F
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 92 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Melting point
- 179 · 179-180 °C(Solv: benzene (71-43-2))
- Boiling point
- 554 · 554.0±35.0 °C(Predicted)
- Density
- 1.351 · 1.351±0.06 g/cm3(Predicted)
- pka
- 9.75 · 9.75±0.23(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P273-P391-P501
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,GHS09
- Hazard statements
- H400-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P273-P391-P501
Chemistry & industry
Suppliers3 total
HONEST JOY HOLDINGS LIMITED[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…