5-(2-bromophenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 283447
• Molecular Formular: C12H9BrO3
• Molecular Mass: 281.10206
• Monoisotopic Mass: 279.97350615
• SMILES: o1c(ccc1COc1c(Br)cccc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1ccccc1Br
• InChI: InChI=1S/C12H9BrO3/c13-11-3-1-2-4-12(11)15-8-10-6-5-9(7-14)16-10/h1-7H,8H2
• InChIKey: MXSIOCHELDQBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromophenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2-bromophenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-(2-bromophenoxymethyl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD02253760
• PubChem SID: 180668978
• PubChem CID: 842806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0015504
• LogD (pH = 7.4): 3.0015504
• Log P: 3.0015504
• Molar Refractivity: 63.609 cm^3
• Polarizability: 24.075188 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.131

Product Information

• Purity: 95%