1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 180293
• Molecular Formular: C9H5Cl2F3O
• Molecular Mass: 257.0366096
• Monoisotopic Mass: 255.9669548
• SMILES: c1(c(cc(C(F)(F)F)cc1Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H5Cl2F3O/c1-4(15)8-6(10)2-5(3-7(8)11)9(12,13)14/h2-3H,1H3
• InChIKey: NREOBJSTBKEWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)acetophenone; 1-(2,6-Dichloro-4-(trifluoromethyl)phenyl)ethanone

Database IDs

• CAS Number: 175205-88-6
• PubChem SID: 164236203
• PubChem CID: 2736864

CALCULATED PROPERTIES

• Acid pKa: 15.080476
• 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: 19.273102 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%