1-(3,4-dichlorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813457
• Molecular Formular: C8H3Cl2F3O
• Molecular Mass: 243.0100296
• Monoisotopic Mass: 241.95130474
• SMILES: C(C(=O)c1cc(c(cc1)Cl)Cl)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H3Cl2F3O/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3H
• InChIKey: YWBUNUGOMAFWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 3',4'-DICHLORO-2,2,2-TRIFLUOROACETOPHENONE

Database IDs

• CAS Number: 125733-43-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8713114
• LogD (pH = 7.4): 3.8713114
• Log P: 3.8713114
• Molar Refractivity: 47.0806 cm^3
• Polarizability: 17.510729 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%