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

• ChemBase ID: 283473
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: o1c(ccc1COc1ccc(Cl)cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClO3/c13-9-1-3-10(4-2-9)15-8-12-6-5-11(7-14)16-12/h1-7H,8H2
• InChIKey: AXNCLMMSMBLUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02253937
• PubChem SID: 180669004
• PubChem CID: 1229853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8368425
• LogD (pH = 7.4): 2.8368425
• Log P: 2.8368425
• Molar Refractivity: 60.791 cm^3
• Polarizability: 23.10093 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%