3-ethoxy-4-hydroxy-5-iodobenzaldehyde

• ChemBase ID: 311397
• Molecular Formular: C9H9IO3
• Molecular Mass: 292.07043
• Monoisotopic Mass: 291.95964215
• SMILES: c1(c(cc(cc1OCC)C=O)I)O
• Canonical SMILES: CCOc1cc(C=O)cc(c1O)I
• InChI: InChI=1S/C9H9IO3/c1-2-13-8-4-6(5-11)3-7(10)9(8)12/h3-5,12H,2H2,1H3
• InChIKey: WFAHCDLEWJKPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-hydroxy-5-iodobenzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-hydroxy-5-iodobenzaldehyde
• Synonyms: 3-ethoxy-4-hydroxy-5-iodobenzaldehyde

Database IDs

• CAS Number: 6312-82-9
• MDL Number: MFCD01123247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4867196
• LogD (pH = 7.4): 1.7885882
• Log P: 2.510264
• Molar Refractivity: 59.1972 cm^3
• Polarizability: 22.491926 Å^3
• Polar Surface Area: 46.53 Å^2