3-bromo-5-ethoxy-4-propoxybenzaldehyde

• ChemBase ID: 251177
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: c1(c(cc(cc1OCC)C=O)Br)OCCC
• Canonical SMILES: CCCOc1c(Br)cc(cc1OCC)C=O
• InChI: InChI=1S/C12H15BrO3/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h6-8H,3-5H2,1-2H3
• InChIKey: XJNJHRKOMURGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01169261
• PubChem SID: 164307087
• PubChem CID: 2163931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3752966
• LogD (pH = 7.4): 3.3752966
• Log P: 3.3752966
• Molar Refractivity: 67.2124 cm^3
• Polarizability: 25.619843 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.686

Product Information

• Purity: 95%