1-(2-chlorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 179985
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: C(=O)(C(F)(F)F)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H
• InChIKey: RAOQEOLDFDHACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 2'-Chloro-2,2,2-trifluoroacetophenone

Database IDs

• CAS Number: 5860-95-7
• PubChem SID: 164235895
• PubChem CID: 21645658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2672668
• LogD (pH = 7.4): 3.2672668
• Log P: 3.2672668
• Molar Refractivity: 42.2758 cm^3
• Polarizability: 15.485186 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%