2-bromo-4-ethoxy-5-methoxybenzaldehyde

• ChemBase ID: 26100
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(cc(c(c1)OC)OCC)Br)C=O
• Canonical SMILES: CCOc1cc(Br)c(cc1OC)C=O
• InChI: InChI=1S/C10H11BrO3/c1-3-14-10-5-8(11)7(6-12)4-9(10)13-2/h4-6H,3H2,1-2H3
• InChIKey: WAOXYYVXSGMMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02256762
• PubChem SID: 160989407
• PubChem CID: 882954

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4959662
• LogD (pH = 7.4): 2.4959662
• Log P: 2.4959662
• Molar Refractivity: 57.9398 cm^3
• Polarizability: 21.989487 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false