4-(3-bromo-5-nitrobenzoyl)morpholine

• ChemBase ID: 75521
• Molecular Formular: C11H11BrN2O4
• Molecular Mass: 315.12004
• Monoisotopic Mass: 313.99021884
• SMILES: [N+](=O)(c1cc(cc(c1)Br)C(=O)N1CCOCC1)[O-]
• Canonical SMILES: Brc1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCOCC1
• InChI: InChI=1S/C11H11BrN2O4/c12-9-5-8(6-10(7-9)14(16)17)11(15)13-1-3-18-4-2-13/h5-7H,1-4H2
• InChIKey: RZUMLQTYOVVAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromo-5-nitrobenzoyl)morpholine
• IUPAC Traditional name: 4-(3-bromo-5-nitrobenzoyl)morpholine
• Synonyms: (3-Bromo-5-nitrophenyl)(morpholino)methanone; 4-(3-Bromo-5-nitrobenzoyl)morpholine 98%

Database IDs

• CAS Number: 941294-19-5
• MDL Number: MFCD09475915
• PubChem SID: 162040439
• PubChem CID: 26369864

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7614746
• LogD (pH = 7.4): 1.7614746
• Log P: 1.7614746
• Molar Refractivity: 67.9476 cm^3
• Polarizability: 25.437414 Å^3
• Polar Surface Area: 72.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%