2-[2-(trifluoromethyl)phenyl]acetaldehyde

• ChemBase ID: 806180
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: C(C=O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3O/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4,6H,5H2
• InChIKey: YJFBOFNEYFSKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenyl]acetaldehyde
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenyl]acetaldehyde
• Synonyms: 2-(2-(TRIFLUOROMETHYL)PHENYL)ACETALDEHYDE

Database IDs

• CAS Number: 21235-63-2

CALCULATED PROPERTIES

• Acid pKa: 13.797552
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3302264
• LogD (pH = 7.4): 2.3302262
• Log P: 2.3302264
• Molar Refractivity: 42.4139 cm^3
• Polarizability: 15.260271 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%