5-[2-(trifluoromethoxy)phenyl]furan-2-carbaldehyde

• ChemBase ID: 96532
• Molecular Formular: C12H7F3O3
• Molecular Mass: 256.1773896
• Monoisotopic Mass: 256.03472874
• SMILES: o1c(ccc1C=O)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H7F3O3/c13-12(14,15)18-11-4-2-1-3-9(11)10-6-5-8(7-16)17-10/h1-7H
• InChIKey: UTGWIIGCXFJJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[2-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
• Synonyms: 5-[2-(trifluoromethoxy)phenyl]-2-furaldehyde

Database IDs

• CAS Number: 306936-00-5
• MDL Number: MFCD00278715
• PubChem SID: 162083181
• PubChem CID: 721838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7443328
• LogD (pH = 7.4): 3.7443328
• Log P: 3.7443328
• Molar Refractivity: 53.1169 cm^3
• Polarizability: 21.881409 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH