2,6-dimethyl-4-(4-nitrophenyl)morpholine

• ChemBase ID: 42688
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(c2ccc(cc2)[N+](=O)[O-])CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O3/c1-9-7-13(8-10(2)17-9)11-3-5-12(6-4-11)14(15)16/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: XCCYGUOUNHECSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(4-nitrophenyl)morpholine
• IUPAC Traditional name: 2,6-dimethyl-4-(4-nitrophenyl)morpholine
• Synonyms: 2,6-Dimethyl-4-(4-nitrophenyl)morpholine

Database IDs

• MDL Number: MFCD00105780
• PubChem SID: 162047451
• PubChem CID: 2798278

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6359234
• LogD (pH = 7.4): 2.6359234
• Log P: 2.6359234
• Molar Refractivity: 65.7234 cm^3
• Polarizability: 24.360489 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 116 °C; 113-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%