2-[3-(trifluoromethoxy)phenyl]acetaldehyde

• ChemBase ID: 803308
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: C(C=O)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=CCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h1-3,5-6H,4H2
• InChIKey: MVQGPRADDZTDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944898-37-7

CALCULATED PROPERTIES

• Acid pKa: 14.375052
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8834894
• LogD (pH = 7.4): 2.8834894
• Log P: 2.8834894
• Molar Refractivity: 39.5105 cm^3
• Polarizability: 16.051922 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%