2-(morpholin-4-yl)-5-nitroaniline

• ChemBase ID: 42797
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: [N+](=O)(c1cc(c(N2CCOCC2)cc1)N)[O-]
• Canonical SMILES: Nc1cc(ccc1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O3/c11-9-7-8(13(14)15)1-2-10(9)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2
• InChIKey: MONFCTPJGGZWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-nitroaniline
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-nitroaniline
• Synonyms: 2-Morpholino-5-nitroaniline

Database IDs

• CAS Number: 4031-79-2
• MDL Number: MFCD02575506
• PubChem SID: 162047560
• PubChem CID: 3135674

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97375226
• LogD (pH = 7.4): 0.97384626
• Log P: 0.97384745
• Molar Refractivity: 61.5862 cm^3
• Polarizability: 21.859652 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%