2-bromo-4-(2-hydroxyethoxy)benzaldehyde

• ChemBase ID: 252468
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(ccc(c1)OCCO)C=O)Br
• Canonical SMILES: OCCOc1ccc(c(c1)Br)C=O
• InChI: InChI=1S/C9H9BrO3/c10-9-5-8(13-4-3-11)2-1-7(9)6-12/h1-2,5-6,11H,3-4H2
• InChIKey: VMZQTHBODKWHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(2-hydroxyethoxy)benzaldehyde
• IUPAC Traditional name: 2-bromo-4-(2-hydroxyethoxy)benzaldehyde
• Synonyms: 2-bromo-4-(2-hydroxyethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08444338
• PubChem SID: 164308378
• PubChem CID: 16227234

CALCULATED PROPERTIES

• Acid pKa: 15.102172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6067275
• LogD (pH = 7.4): 1.6067275
• Log P: 1.6067275
• Molar Refractivity: 53.0203 cm^3
• Polarizability: 20.131197 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%