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

• ChemBase ID: 11775
• Molecular Formular: C14H7F3O2
• Molecular Mass: 264.1993896
• Monoisotopic Mass: 264.03981412
• SMILES: O=c1c2c(oc3c1cc(cc3)C(F)(F)F)cccc2
• Canonical SMILES: O=c1c2cc(ccc2oc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C14H7F3O2/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: LEOGBDMNMFJKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-9H-xanthen-9-one
• IUPAC Traditional name: 2-(trifluoromethyl)xanthen-9-one
• Synonyms: 2-(Trifluoromethyl)xanthone; 2-(Trifluoromethyl)xanthone; 2-(Trifluoromethyl)-9H-xanthen-9-one

Database IDs

• CAS Number: 1496-15-7
• MDL Number: MFCD03701090
• PubChem SID: 160975082
• PubChem CID: 2760787

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8374887
• LogD (pH = 7.4): 3.8374887
• Log P: 3.8374887
• Molar Refractivity: 62.79 cm^3
• Polarizability: 23.07121 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%