3,5-dibromo-2-ethoxybenzaldehyde

• ChemBase ID: 83010
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: O=Cc1cc(cc(c1OCC)Br)Br
• Canonical SMILES: CCOc1c(Br)cc(cc1C=O)Br
• InChI: InChI=1S/C9H8Br2O2/c1-2-13-9-6(5-12)3-7(10)4-8(9)11/h3-5H,2H2,1H3
• InChIKey: MHBMBLXXEWUFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-ethoxybenzaldehyde
• IUPAC Traditional name: 3,5-dibromo-2-ethoxybenzaldehyde
• Synonyms: 3,5-Dibromo-2-ethoxybenzaldehyde

Database IDs

• CAS Number: 61657-67-8
• MDL Number: MFCD00087286
• PubChem SID: 162070129
• PubChem CID: 291807

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: 22.498537 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.854

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: null%