4-(morpholin-4-yl)-3-nitrobenzaldehyde

• ChemBase ID: 41207
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1(c(N2CCOCC2)ccc(c1)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H12N2O4/c14-8-9-1-2-10(11(7-9)13(15)16)12-3-5-17-6-4-12/h1-2,7-8H,3-6H2
• InChIKey: LIHKXKQSXJAHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(morpholin-4-yl)-3-nitrobenzaldehyde
• Synonyms: 4-Morpholino-3-nitrobenzenecarbaldehyde; 4-(Morpholin-4-yl)-3-nitrobenzaldehyde; 4-morpholin-4-yl-3-nitrobenzaldehyde

Database IDs

• CAS Number: 300541-91-7
• MDL Number: MFCD00439926
• PubChem SID: 162045970
• PubChem CID: 2737009

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5152757
• LogD (pH = 7.4): 1.5152757
• Log P: 1.5152757
• Molar Refractivity: 63.4698 cm^3
• Polarizability: 22.63786 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C; 57 - 59 °C; 57-59°C
• Hydrophobicity(logP): 1.627

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%