5-(2,4-dichlorophenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 122303
• Molecular Formular: C12H8Cl2O3
• Molecular Mass: 271.09612
• Monoisotopic Mass: 269.98504948
• SMILES: o1c(ccc1COc1c(cc(cc1)Cl)Cl)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H8Cl2O3/c13-8-1-4-12(11(14)5-8)16-7-10-3-2-9(6-15)17-10/h1-6H,7H2
• InChIKey: VOLHJHBHDQPTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2,4-dichlorophenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-((2,4-dichlorophenoxy)methyl)furan-2-carbaldehyde; 5-(2,4-dichlorophenoxymethyl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD02253938
• PubChem SID: 162216656
• PubChem CID: 3615542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4408872
• LogD (pH = 7.4): 3.4408872
• Log P: 3.4408872
• Molar Refractivity: 65.5958 cm^3
• Polarizability: 25.055275 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.743

Product Information

• Purity: 95%