5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carbaldehyde

• ChemBase ID: 96521
• Molecular Formular: C12H5Cl2F3O2
• Molecular Mass: 309.0681096
• Monoisotopic Mass: 307.96186942
• SMILES: o1c(ccc1C=O)c1c(cc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: O=Cc1ccc(o1)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H5Cl2F3O2/c13-8-3-6(12(15,16)17)4-9(14)11(8)10-2-1-7(5-18)19-10/h1-5H
• InChIKey: QNYCADSCMMHYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• Synonyms: 5-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-2-furaldehyde

Database IDs

• CAS Number: 680215-60-5
• MDL Number: MFCD00278526
• PubChem SID: 162083170
• PubChem CID: 2781647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.399159
• LogD (pH = 7.4): 4.399159
• Log P: 4.399159
• Molar Refractivity: 65.6299 cm^3
• Polarizability: 25.089348 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%