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

• ChemBase ID: 262357
• Molecular Formular: C12H7F3O2
• Molecular Mass: 240.1779896
• Monoisotopic Mass: 240.03981412
• SMILES: c1(oc(cc1)C=O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H7F3O2/c13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11/h1-7H
• InChIKey: VPYRAXYANHWDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06740260
• PubChem SID: 164318267
• PubChem CID: 5098312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1910698
• LogD (pH = 7.4): 3.1910698
• Log P: 3.1910698
• Molar Refractivity: 56.0203 cm^3
• Polarizability: 21.107086 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.695

Product Information

• Purity: 95%