3-bromo-5-ethoxy-4-methoxybenzaldehyde

• ChemBase ID: 26103
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(cc(cc1OCC)C=O)Br)OC
• Canonical SMILES: CCOc1cc(C=O)cc(c1OC)Br
• InChI: InChI=1S/C10H11BrO3/c1-3-14-9-5-7(6-12)4-8(11)10(9)13-2/h4-6H,3H2,1-2H3
• InChIKey: REGQXFPWCZJUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-ethoxy-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-ethoxy-4-methoxybenzaldehyde
• Synonyms: 3-Bromo-5-ethoxy-4-methoxybenzaldehyde

Database IDs

• CAS Number: 81805-97-2
• MDL Number: MFCD02256580
• PubChem SID: 160989410
• PubChem CID: 882635

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: 21.994087 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.628

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%