5-(pentachlorophenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 25868
• Molecular Formular: C12H5Cl5O3
• Molecular Mass: 374.4313
• Monoisotopic Mass: 371.86813242
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)OCc1oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C12H5Cl5O3/c13-7-8(14)10(16)12(11(17)9(7)15)19-4-6-2-1-5(3-18)20-6/h1-3H,4H2
• InChIKey: FCNFVMJDFMVJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pentachlorophenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(pentachlorophenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-((perchlorophenoxy)methyl)furan-2-carbaldehyde; 5-[(Pentachlorophenoxy)methyl]-2-furaldehyde

Database IDs

• MDL Number: MFCD02090901
• PubChem SID: 160989175
• PubChem CID: 3252961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2530212
• LogD (pH = 7.4): 5.2530212
• Log P: 5.2530212
• Molar Refractivity: 80.0102 cm^3
• Polarizability: 31.085434 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false