4-[(2-nitrophenyl)methyl]morpholine

• ChemBase ID: 288044
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: [O-][N+](=O)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C11H14N2O3/c14-13(15)11-4-2-1-3-10(11)9-12-5-7-16-8-6-12/h1-4H,5-9H2
• InChIKey: PIIFPIILUANPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-nitrophenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(2-nitrophenyl)methyl]morpholine
• Synonyms: 4-(2-Nitrobenzyl)morpholine

Database IDs

• CAS Number: 67589-21-3
• PubChem SID: 180673575
• PubChem CID: 783690

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1249154
• LogD (pH = 7.4): 1.624014
• Log P: 1.6361263
• Molar Refractivity: 59.9957 cm^3
• Polarizability: 22.89875 Å^3
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%