4-[(4-nitrophenyl)methyl]morpholine

• ChemBase ID: 66477
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N1(CCOCC1)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C11H14N2O3/c14-13(15)11-3-1-10(2-4-11)9-12-5-7-16-8-6-12/h1-4H,5-9H2
• InChIKey: KNTGXGBOYZAKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6425-46-3
• MDL Number: MFCD00448629
• PubChem SID: 162032215
• PubChem CID: 783183

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9171786
• LogD (pH = 7.4): 1.6135368
• Log P: 1.6361263
• Molar Refractivity: 59.9957 cm^3
• Polarizability: 22.898367 Å^3
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%