5-(trifluoromethyl)furan-2-carbaldehyde

• ChemBase ID: 97605
• Molecular Formular: C6H3F3O2
• Molecular Mass: 164.0820296
• Monoisotopic Mass: 164.008514
• SMILES: o1c(ccc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)C(F)(F)F
• InChI: InChI=1S/C6H3F3O2/c7-6(8,9)5-2-1-4(3-10)11-5/h1-3H
• InChIKey: KLVCIHFXPHKSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)furan-2-carbaldehyde
• Synonyms: 5-(trifluoromethyl)-2-furaldehyde; 5-(Trifluoromethyl)furan-2-carboxaldehyde; 2-Formyl-5-(trifluoromethyl)furan; 5-(Trifluoromethyl)furfural; 5-(Trifluoromethyl)-2-furaldehyde 97%

Database IDs

• CAS Number: 17515-80-9
• MDL Number: MFCD00525585
• PubChem SID: 162084201
• PubChem CID: 7537665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5438445
• LogD (pH = 7.4): 1.5438445
• Log P: 1.5438445
• Molar Refractivity: 30.8841 cm^3
• Polarizability: 10.693371 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Store under Argon

Product Information

• Purity: 97%