4-(2-nitrobenzoyl)morpholine

• ChemBase ID: 42245
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1cccc(c1[N+](=O)[O-])C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccccc1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H12N2O4/c14-11(12-5-7-17-8-6-12)9-3-1-2-4-10(9)13(15)16/h1-4H,5-8H2
• InChIKey: ZZSKMNCIAKKVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitrobenzoyl)morpholine
• IUPAC Traditional name: 4-(2-nitrobenzoyl)morpholine
• Synonyms: Morpholino(2-nitrophenyl)methanone

Database IDs

• CAS Number: 26162-89-0
• MDL Number: MFCD00586005
• PubChem SID: 162047008
• PubChem CID: 711463

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9927219
• LogD (pH = 7.4): 0.992722
• Log P: 0.992722
• Molar Refractivity: 61.329 cm^3
• Polarizability: 22.450748 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%