1-[4-(morpholin-4-yl)-3-nitrophenyl]ethan-1-one

• ChemBase ID: 41946
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCOCC1)C(=O)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C12H14N2O4/c1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: XVHYVLUSJNHBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholin-4-yl)-3-nitrophenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(morpholin-4-yl)-3-nitrophenyl]ethanone
• Synonyms: 1-(4-Morpholino-3-nitrophenyl)-1-ethanone

Database IDs

• CAS Number: 144783-46-0
• MDL Number: MFCD00047410
• PubChem SID: 162046709
• PubChem CID: 2818647

CALCULATED PROPERTIES

• Acid pKa: 16.197657
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.360421
• LogD (pH = 7.4): 1.360421
• Log P: 1.360421
• Molar Refractivity: 67.2886 cm^3
• Polarizability: 24.462805 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 83 °C; 79-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%