5-bromo-3-ethoxy-2-hydroxybenzaldehyde

• ChemBase ID: 310707
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(c(cc(c1)Br)OCC)O)C=O
• Canonical SMILES: CCOc1cc(Br)cc(c1O)C=O
• InChI: InChI=1S/C9H9BrO3/c1-2-13-8-4-7(10)3-6(5-11)9(8)12/h3-5,12H,2H2,1H3
• InChIKey: VXBLUCOQXWXUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-ethoxy-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-bromo-3-ethoxy-2-hydroxybenzaldehyde
• Synonyms: 5-bromo-3-ethoxy-2-hydroxybenzaldehyde

Database IDs

• CAS Number: 20035-44-3
• MDL Number: MFCD00579044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9996226
• LogD (pH = 7.4): 2.965757
• Log P: 3.0000722
• Molar Refractivity: 53.4575 cm^3
• Polarizability: 20.11875 Å^3
• Polar Surface Area: 46.53 Å^2