2-[3-(trifluoromethyl)phenyl]acetaldehyde

• ChemBase ID: 806179
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: C(C=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,5-6H,4H2
• InChIKey: LFHOLZIJDWJFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]acetaldehyde
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]acetaldehyde
• Synonyms: 2-(3-(TRIFLUOROMETHYL)PHENYL)ACETALDEHYDE

Database IDs

• CAS Number: 21172-31-6

CALCULATED PROPERTIES

• Acid pKa: 14.406327
• 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: 15.260264 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%