5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carbaldehyde

• ChemBase ID: 96605
• Molecular Formular: C12H6ClF3O2
• Molecular Mass: 274.6230496
• Monoisotopic Mass: 274.00084177
• SMILES: o1c(ccc1C=O)c1ccc(cc1Cl)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3O2/c13-10-5-7(12(14,15)16)1-3-9(10)11-4-2-8(6-17)18-11/h1-6H
• InChIKey: SAEPEPVLSICNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• Synonyms: 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-furaldehyde

Database IDs

• CAS Number: 306936-04-9
• MDL Number: MFCD01571128
• PubChem SID: 162083254
• PubChem CID: 2781786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7951145
• LogD (pH = 7.4): 3.7951145
• Log P: 3.7951145
• Molar Refractivity: 60.8251 cm^3
• Polarizability: 23.091223 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%