4-(3-methoxy-4-nitrophenyl)morpholine

• ChemBase ID: 44706
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(ccc(cc1OC)N1CCOCC1)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H14N2O4/c1-16-11-8-9(2-3-10(11)13(14)15)12-4-6-17-7-5-12/h2-3,8H,4-7H2,1H3
• InChIKey: YMXOMWAFFGHJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxy-4-nitrophenyl)morpholine
• IUPAC Traditional name: 4-(3-methoxy-4-nitrophenyl)morpholine
• Synonyms: 4-(3-Methoxy-4-nitrophenyl)morpholine

Database IDs

• CAS Number: 6950-88-5
• MDL Number: MFCD00023315
• PubChem SID: 162049469
• PubChem CID: 81388

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6451021
• LogD (pH = 7.4): 1.6451021
• Log P: 1.6451021
• Molar Refractivity: 63.349 cm^3
• Polarizability: 23.249113 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 168 °C; 165-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%