4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine

• ChemBase ID: 8834
• Molecular Formular: C11H11F3N2O3
• Molecular Mass: 276.2118496
• Monoisotopic Mass: 276.07217688
• SMILES: c1(cc(ccc1N1CCOCC1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O3/c12-11(13,14)8-1-2-9(10(7-8)16(17)18)15-3-5-19-6-4-15/h1-2,7H,3-6H2
• InChIKey: UNDXPKDBFOOQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
• IUPAC Traditional name: 4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
• Synonyms: N-[2-Nitro-4-(trifluoromethyl)phenyl]morpholine; 4-(4-Morpholino)-3-nitrobenzotrifluoride; N-[2-Nitro-4-(trifluoromethyl)phenyl]morpholine 97%; 4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine

Database IDs

• CAS Number: 62054-72-2
• MDL Number: MFCD00052375
• PubChem SID: 160972141
• PubChem CID: 2775793

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6806219
• LogD (pH = 7.4): 2.6806219
• Log P: 2.6806219
• Molar Refractivity: 62.8595 cm^3
• Polarizability: 22.053957 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%