2-(trifluoromethyl)-9H-thioxanthen-9-one

• ChemBase ID: 13714
• Molecular Formular: C14H7F3OS
• Molecular Mass: 280.2649896
• Monoisotopic Mass: 280.0169705
• SMILES: c1(=O)c2cc(ccc2sc2ccccc12)C(F)(F)F
• Canonical SMILES: O=c1c2cc(ccc2sc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H
• InChIKey: NEWRXGDGZGIHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-9H-thioxanthen-9-one
• IUPAC Traditional name: 2-(trifluoromethyl)thioxanthen-9-one
• Synonyms: 2-(Trifluoromethyl)thioxanthen-9-one; 2-(Trifluoromethyl)thioxanthen-9-one; 2-(Trifluoromethyl)thioxanthen-9-one 98%; 2-(Trifluoromethyl)-9H-thioxanthen-9-one; 2-(Trifluoromethyl)thioxanthen-9-one; 2-Trifluoromethylthioxanthone; 2-三氟甲基噻吨酮

Database IDs

• CAS Number: 1693-28-3
• EC Number: 216-893-7
• MDL Number: MFCD00079785
• PubChem SID: 160977021; 24874678
• PubChem CID: 74324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.525951
• LogD (pH = 7.4): 4.525951
• Log P: 4.525951
• Molar Refractivity: 69.2333 cm^3
• Polarizability: 25.316254 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol (Sparingly)
• Apperance: Pale Beige Solid
• Melting Point: 143-145°C; 143-145°C; 147-151 °C(lit.); 147-151°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C13H7SOCF3

DETAILS

Toronto Research Chemicals - T791870

2-Trifluoromethylthioxanthone is a decomposition product of the dopamine receptor antagonist and antipsychotic agent Flupentixol (F598050).

REFERENCES

• Uda, Y. et al.: Tak. Kenkyush., 29, 701 (1970)
• Enever, R.P. et al.: J. Pharmac. Sci., 68, 169 (1970)