5-bromo-2-(2-ethoxyethoxy)benzaldehyde

• ChemBase ID: 264855
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: c1(c(ccc(c1)Br)OCCOCC)C=O
• Canonical SMILES: CCOCCOc1ccc(cc1C=O)Br
• InChI: InChI=1S/C11H13BrO3/c1-2-14-5-6-15-11-4-3-10(12)7-9(11)8-13/h3-4,7-8H,2,5-6H2,1H3
• InChIKey: NMSTZHXZTSBTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-ethoxyethoxy)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-(2-ethoxyethoxy)benzaldehyde
• Synonyms: 5-bromo-2-(2-ethoxyethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD12173549
• PubChem SID: 164320765
• PubChem CID: 43386823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.606662
• LogD (pH = 7.4): 2.606662
• Log P: 2.606662
• Molar Refractivity: 62.5201 cm^3
• Polarizability: 23.813118 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 - 30°C
• Hydrophobicity(logP): 2.958

Product Information

• Purity: 95%