4-[2-(3-nitrophenoxy)ethyl]morpholine

• ChemBase ID: 101252
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: [N+](=O)(c1cc(OCCN2CCOCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C12H16N2O4/c15-14(16)11-2-1-3-12(10-11)18-9-6-13-4-7-17-8-5-13/h1-3,10H,4-9H2
• InChIKey: TZARIMLSZORYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-nitrophenoxy)ethyl]morpholine
• IUPAC Traditional name: 4-[2-(3-nitrophenoxy)ethyl]morpholine
• Synonyms: 4-[2-(3-nitrophenoxy)ethyl]morpholine

Database IDs

• CAS Number: 182618-90-2
• MDL Number: MFCD07368552
• PubChem SID: 162086813
• PubChem CID: 2996036

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.64725065
• LogD (pH = 7.4): 1.5184461
• Log P: 1.5557028
• Molar Refractivity: 66.9395 cm^3
• Polarizability: 25.44497 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%