5-bromo-2-[2-(dimethylamino)ethoxy]benzaldehyde

• ChemBase ID: 115394
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: c1(c(ccc(c1)Br)OCCN(C)C)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OCCN(C)C
• InChI: InChI=1S/C11H14BrNO2/c1-13(2)5-6-15-11-4-3-10(12)7-9(11)8-14/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: URZVCGUFBDUFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[2-(dimethylamino)ethoxy]benzaldehyde
• IUPAC Traditional name: 5-bromo-2-[2-(dimethylamino)ethoxy]benzaldehyde
• Synonyms: 5-bromo-2-[2-(dimethylamino)ethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD09675050
• PubChem SID: 162100829
• PubChem CID: 17620914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.12910141
• LogD (pH = 7.4): 1.6322936
• Log P: 2.315474
• Molar Refractivity: 64.7471 cm^3
• Polarizability: 24.581945 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.499

Product Information

• Purity: 95+%