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

• ChemBase ID: 237949
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: c1(c(ccc(c1)C=O)OCCN1CCOCC1)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)OCCN1CCOCC1
• InChI: InChI=1S/C13H16ClNO3/c14-12-9-11(10-16)1-2-13(12)18-8-5-15-3-6-17-7-4-15/h1-2,9-10H,3-8H2
• InChIKey: ABDHYHXISIILHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[2-(morpholin-4-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-chloro-4-[2-(morpholin-4-yl)ethoxy]benzaldehyde
• Synonyms: 3-chloro-4-[2-(morpholin-4-yl)ethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD11575700
• PubChem SID: 164293859
• PubChem CID: 23117896

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8232399
• LogD (pH = 7.4): 1.930708
• Log P: 1.9322656
• Molar Refractivity: 71.0036 cm^3
• Polarizability: 27.355148 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.418

Product Information

• Purity: 95%