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

• ChemBase ID: 25882
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: o1c(ccc1COc1c(Cl)cccc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1ccccc1Cl
• InChI: InChI=1S/C12H9ClO3/c13-11-3-1-2-4-12(11)15-8-10-6-5-9(7-14)16-10/h1-7H,8H2
• InChIKey: CKWUGYZFDKUGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2-chlorophenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-[(2-Chlorophenoxy)methyl]-2-furaldehyde

Database IDs

• MDL Number: MFCD03074518
• PubChem SID: 160989189
• PubChem CID: 4106556

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: 23.126661 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false