3,5-dibromo-4-ethoxybenzaldehyde

• ChemBase ID: 232431
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: c1(c(cc(cc1Br)C=O)Br)OCC
• Canonical SMILES: CCOc1c(Br)cc(cc1Br)C=O
• InChI: InChI=1S/C9H8Br2O2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3-5H,2H2,1H3
• InChIKey: XBXQIQJDJBMXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-ethoxybenzaldehyde
• IUPAC Traditional name: 3,5-dibromo-4-ethoxybenzaldehyde
• Synonyms: 3,5-Dibromo-4-ethoxy-benzaldehyde

Database IDs

• MDL Number: MFCD01169246
• PubChem SID: 164288341
• PubChem CID: 624357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.42239
• LogD (pH = 7.4): 3.42239
• Log P: 3.42239
• Molar Refractivity: 59.0994 cm^3
• Polarizability: 22.503094 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.624

Product Information

• Purity: 95%