4-(trifluoroacetyl)benzaldehyde

• ChemBase ID: 98830
• Molecular Formular: C9H5F3O2
• Molecular Mass: 202.1300096
• Monoisotopic Mass: 202.02416406
• SMILES: O=C(c1ccc(cc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H5F3O2/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-5H
• InChIKey: QZIUSAUIKVMLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoroacetyl)benzaldehyde
• IUPAC Traditional name: 4-(trifluoroacetyl)benzaldehyde
• Synonyms: 1-(4-Formylphenyl)-2,2,2-trifluoroethan-1-one; 4-(Trifluoroacetyl)benzaldehyde

Database IDs

• PubChem SID: 162105269
• PubChem CID: 13063210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3757243
• LogD (pH = 7.4): 2.3757243
• Log P: 2.3757243
• Molar Refractivity: 44.055 cm^3
• Polarizability: 15.443925 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant