1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 291649
• Molecular Formular: C9H5Cl2F3O
• Molecular Mass: 257.0366096
• Monoisotopic Mass: 255.9669548
• SMILES: CC(=O)c1cc(C(F)(F)F)c(Cl)c(Cl)c1
• Canonical SMILES: CC(=O)c1cc(Cl)c(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C9H5Cl2F3O/c1-4(15)5-2-6(9(12,13)14)8(11)7(10)3-5/h2-3H,1H3
• InChIKey: LNRBEXGNSCXRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
• Synonyms: 1-(3,4-Dichloro-5-(trifluoromethyl)phenyl)ethanone

Database IDs

• CAS Number: 1261645-17-3
• MDL Number: MFCD18394788
• PubChem SID: 180677180
• PubChem CID: 70700251

CALCULATED PROPERTIES

• Acid pKa: 15.837438
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.616831
• LogD (pH = 7.4): 3.616831
• Log P: 3.616831
• Molar Refractivity: 52.0441 cm^3
• Polarizability: 19.285452 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%