3-[2-(morpholin-4-yl)ethoxy]benzaldehyde

• ChemBase ID: 57302
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(CCOc2cc(C=O)ccc2)CCOCC1
• Canonical SMILES: O=Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C13H17NO3/c15-11-12-2-1-3-13(10-12)17-9-6-14-4-7-16-8-5-14/h1-3,10-11H,4-9H2
• InChIKey: VIMFODQAJMSULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(morpholin-4-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-[2-(morpholin-4-yl)ethoxy]benzaldehyde
• Synonyms: 3-[2-(4-morpholinyl)ethoxy]benzaldehyde; 3-(2-Morpholin-4-ylethoxy)benzaldehyde; 4-[2-(3-Formylphenoxy)ethyl]morpholine; 3-[2-(Morpholin-4-yl)ethoxy]benzaldehyde 97%

Database IDs

• CAS Number: 81068-26-0
• MDL Number: MFCD07772845
• PubChem SID: 162062065
• PubChem CID: 7164620

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8283986
• LogD (pH = 7.4): 1.316556
• Log P: 1.328221
• Molar Refractivity: 66.1988 cm^3
• Polarizability: 25.439129 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%