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

• ChemBase ID: 84050
• Molecular Formular: C11H5Cl3O2
• Molecular Mass: 275.5152
• Monoisotopic Mass: 273.93551244
• SMILES: o1c(ccc1C=O)c1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: O=Cc1ccc(o1)c1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C11H5Cl3O2/c12-8-4-10(14)9(13)3-7(8)11-2-1-6(5-15)16-11/h1-5H
• InChIKey: CYFLYDRJZXHEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4,5-trichlorophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2,4,5-trichlorophenyl)furan-2-carbaldehyde
• Synonyms: 5-(2,4,5-trichlorophenyl)-2-furaldehyde

Database IDs

• MDL Number: MFCD00455051
• PubChem SID: 162071166
• PubChem CID: 2781372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1253552
• LogD (pH = 7.4): 4.1253552
• Log P: 4.1253552
• Molar Refractivity: 64.461 cm^3
• Polarizability: 25.757296 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true