5-(4-iodophenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 283441
• Molecular Formular: C12H9IO3
• Molecular Mass: 328.10253
• Monoisotopic Mass: 327.95964215
• SMILES: o1c(ccc1COc1ccc(I)cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1ccc(cc1)I
• InChI: InChI=1S/C12H9IO3/c13-9-1-3-10(4-2-9)15-8-12-6-5-11(7-14)16-12/h1-7H,8H2
• InChIKey: NEUDFFJBVXPXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-iodophenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-iodophenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-(4-iodophenoxymethyl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD03422327
• PubChem SID: 180668972
• PubChem CID: 17024644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1617422
• LogD (pH = 7.4): 3.1617422
• Log P: 3.1617422
• Molar Refractivity: 69.3487 cm^3
• Polarizability: 26.41974 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%