3,5-dibromo-2-propoxybenzaldehyde

• ChemBase ID: 234723
• Molecular Formular: C10H10Br2O2
• Molecular Mass: 321.9932
• Monoisotopic Mass: 319.90475356
• SMILES: c1(c(c(cc(c1)Br)Br)OCCC)C=O
• Canonical SMILES: CCCOc1c(Br)cc(cc1C=O)Br
• InChI: InChI=1S/C10H10Br2O2/c1-2-3-14-10-7(6-13)4-8(11)5-9(10)12/h4-6H,2-3H2,1H3
• InChIKey: PVQDISBTCKQRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02257447
• PubChem SID: 164290633
• PubChem CID: 2167921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9449124
• LogD (pH = 7.4): 3.9449124
• Log P: 3.9449124
• Molar Refractivity: 63.6234 cm^3
• Polarizability: 24.28326 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.383

Product Information

• Purity: 95%