4-[(3-nitrophenyl)methyl]morpholine

• ChemBase ID: 101231
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: [N+](=O)(c1cc(CN2CCOCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C11H14N2O3/c14-13(15)11-3-1-2-10(8-11)9-12-4-6-16-7-5-12/h1-3,8H,4-7,9H2
• InChIKey: MORMTYLSFKKOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-nitrophenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(3-nitrophenyl)methyl]morpholine
• Synonyms: 4-(3-nitrobenzyl)morpholine

Database IDs

• CAS Number: 123207-57-8
• MDL Number: MFCD01653374
• PubChem SID: 162087047
• PubChem CID: 783231

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1369089
• LogD (pH = 7.4): 1.6244848
• Log P: 1.6361263
• Molar Refractivity: 59.9957 cm^3
• Polarizability: 22.898418 Å^3
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%