2-[2-(morpholin-4-yl)ethoxy]benzaldehyde

• ChemBase ID: 30696
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(CCOc2c(C=O)cccc2)CCOCC1
• Canonical SMILES: O=Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C13H17NO3/c15-11-12-3-1-2-4-13(12)17-10-7-14-5-8-16-9-6-14/h1-4,11H,5-10H2
• InChIKey: PVOHRJPUWBWZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(morpholin-4-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 2-[2-(morpholin-4-yl)ethoxy]benzaldehyde
• Synonyms: 2-[2-(4-morpholinyl)ethoxy]benzaldehyde oxalate; 2-(2-morpholinoethoxy)benzaldehyde; 2-(2-Morpholin-4-yl-ethoxy)-benzaldehyde; 2-(2-Morpholin-4-ylethoxy)benzaldehyde 95%

Database IDs

• CAS Number: 68997-45-5
• MDL Number: MFCD05987188; MFCD07440326
• PubChem SID: 160994003
• PubChem CID: 976593

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8874188
• LogD (pH = 7.4): 1.3187017
• Log P: 1.328221
• Molar Refractivity: 66.1988 cm^3
• Polarizability: 25.441029 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-44.5°C
• Boiling Point: 0°C

Safety Information

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

Product Information

• Purity: 95%