4-(3-nitrophenyl)morpholine

• ChemBase ID: 89828
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: N1(c2cccc(c2)[N+](=O)[O-])CCOCC1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C10H12N2O3/c13-12(14)10-3-1-2-9(8-10)11-4-6-15-7-5-11/h1-3,8H,4-7H2
• InChIKey: DKECFAGKGYRYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)morpholine
• IUPAC Traditional name: 4-(3-nitrophenyl)morpholine
• Synonyms: 1-(Morpholin-4-yl)-3-nitrobenzene; 4-(3-Nitrophenyl)morpholine 97+%

Database IDs

• CAS Number: 116922-22-6
• PubChem SID: 162076683
• PubChem CID: 1253273

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8027734
• LogD (pH = 7.4): 1.8027734
• Log P: 1.8027734
• Molar Refractivity: 56.8858 cm^3
• Polarizability: 20.697855 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon