4-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]benzaldehyde

• ChemBase ID: 44291
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCOc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H13NO4/c19-11-12-5-7-13(8-6-12)22-10-9-18-16(20)14-3-1-2-4-15(14)17(18)21/h1-8,11H,9-10H2
• InChIKey: ZEOQNUIHEHJIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzaldehyde
• Synonyms: 4-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-ethoxy]benzenecarbaldehyde; 4-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]benzenecarbaldehyde

Database IDs

• MDL Number: MFCD09027125
• PubChem SID: 162049054
• PubChem CID: 12810641

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2736511
• LogD (pH = 7.4): 2.2736511
• Log P: 2.2736511
• Molar Refractivity: 81.3477 cm^3
• Polarizability: 29.998138 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131 °C; 129-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%