4-(3-nitrobenzoyl)morpholine

• ChemBase ID: 42246
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1(cccc(c1)C(=O)N1CCOCC1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H12N2O4/c14-11(12-4-6-17-7-5-12)9-2-1-3-10(8-9)13(15)16/h1-3,8H,4-7H2
• InChIKey: ODNSILCPLROTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrobenzoyl)morpholine
• IUPAC Traditional name: 4-(3-nitrobenzoyl)morpholine
• Synonyms: Morpholino(3-nitrophenyl)methanone; Morpholino(3-nitrophenyl)methanone; 4-(3-Nitrobenzoyl)morpholine

Database IDs

• CAS Number: 262162-90-3
• MDL Number: MFCD00451515
• PubChem SID: 162047009
• PubChem CID: 225453

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: 22.44706 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%