4-(4-nitrobenzoyl)morpholine

• ChemBase ID: 42223
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1c(ccc(c1)C(=O)N1CCOCC1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H12N2O4/c14-11(12-5-7-17-8-6-12)9-1-3-10(4-2-9)13(15)16/h1-4H,5-8H2
• InChIKey: VGGZQWDRWOXJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrobenzoyl)morpholine
• IUPAC Traditional name: 4-(4-nitrobenzoyl)morpholine
• Synonyms: Morpholino(4-nitrophenyl)methanone

Database IDs

• CAS Number: 5397-76-2
• MDL Number: MFCD00451121
• PubChem SID: 162046986
• PubChem CID: 220838

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99272174
• LogD (pH = 7.4): 0.992722
• Log P: 0.992722
• Molar Refractivity: 61.329 cm^3
• Polarizability: 22.447353 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 103 °C; 100-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%