2,2,2-trifluoro-1-(2,4,6-trichlorophenyl)ethan-1-one

• ChemBase ID: 813110
• Molecular Formular: C8H2Cl3F3O
• Molecular Mass: 277.4550896
• Monoisotopic Mass: 275.91233238
• SMILES: C(=O)(C(F)(F)F)c1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H2Cl3F3O/c9-3-1-4(10)6(5(11)2-3)7(15)8(12,13)14/h1-2H
• InChIKey: DINSJOLNIMDIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(2,4,6-trichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(2,4,6-trichlorophenyl)ethanone
• Synonyms: 2,2,2-TRIFLUORO-1-(2,4,6-TRICHLORO-PHENYL)-ETHANONE

Database IDs

• CAS Number: 886371-44-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.475356
• LogD (pH = 7.4): 4.475356
• Log P: 4.475356
• Molar Refractivity: 51.8854 cm^3
• Polarizability: 19.536549 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%