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

• ChemBase ID: 44622
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1c(c(cc(c1)[N+](=O)[O-])C=O)N1CCOCC1
• Canonical SMILES: O=Cc1cc(ccc1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O4/c14-8-9-7-10(13(15)16)1-2-11(9)12-3-5-17-6-4-12/h1-2,7-8H,3-6H2
• InChIKey: PCGDWIWUQDHQLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-nitrobenzaldehyde
• Synonyms: 2-Morpholino-5-nitrobenzenecarbaldehyde; 2-morpholino-5-nitrobenzaldehyde; 4-(2-Formyl-4-nitrophenyl)morpholine; 3-Formyl-4-(morpholin-4-yl)nitrobenzene; 2-(Morpholin-4-yl)-5-nitrobenzaldehyde

Database IDs

• CAS Number: 30742-62-2
• MDL Number: MFCD00439921
• PubChem SID: 162049385
• PubChem CID: 2794872

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: 22.636805 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%