5-(3-chloro-4-fluorophenyl)furan-2-carbaldehyde

• ChemBase ID: 17361
• Molecular Formular: C11H6ClFO2
• Molecular Mass: 224.6155432
• Monoisotopic Mass: 224.00403533
• SMILES: c1(c2cc(c(cc2)F)Cl)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C11H6ClFO2/c12-9-5-7(1-3-10(9)13)11-4-2-8(6-14)15-11/h1-6H
• InChIKey: IKGCOVURJWXEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-fluorophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(3-chloro-4-fluorophenyl)furan-2-carbaldehyde
• Synonyms: 5-(3-Chloro-4-fluoro-phenyl)-furan-2-carbaldehyde; 5-(3-chloro-4-fluorophenyl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD00658941
• PubChem SID: 160980668
• PubChem CID: 759212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.059968
• LogD (pH = 7.4): 3.059968
• Log P: 3.059968
• Molar Refractivity: 55.0678 cm^3
• Polarizability: 21.62527 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false