4-[(4-nitrophenyl)methyl]morpholine hydrochloride

• ChemBase ID: 292904
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: Cl.[O-][N+](=O)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CN1CCOCC1.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c14-13(15)11-3-1-10(2-4-11)9-12-5-7-16-8-6-12;/h1-4H,5-9H2;1H
• InChIKey: FZIYQCBUONMVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90754-91-9
• PubChem SID: 180678435
• PubChem CID: 12424421

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

Product Information

• Purity: 95+%