2-bromo-5-ethoxy-4-hydroxybenzaldehyde

• ChemBase ID: 26110
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(cc(c(c1)OCC)O)Br)C=O
• Canonical SMILES: CCOc1cc(C=O)c(cc1O)Br
• InChI: InChI=1S/C9H9BrO3/c1-2-13-9-3-6(5-11)7(10)4-8(9)12/h3-5,12H,2H2,1H3
• InChIKey: LCSRDLZFAXUFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-ethoxy-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2-bromo-5-ethoxy-4-hydroxybenzaldehyde
• Synonyms: 2-Bromo-5-ethoxy-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 340216-58-2
• MDL Number: MFCD01119132
• PubChem SID: 160989417
• PubChem CID: 879173

CALCULATED PROPERTIES

• Acid pKa: 7.1920676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3414042
• LogD (pH = 7.4): 1.938157
• Log P: 2.3500721
• Molar Refractivity: 53.4575 cm^3
• Polarizability: 20.119 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false