5,6,7,8-tetrafluoro-2H-chromen-2-one

• ChemBase ID: 12133
• Molecular Formular: C9H2F4O2
• Molecular Mass: 218.1045928
• Monoisotopic Mass: 217.99909218
• SMILES: o1c(=O)ccc2c(c(c(c(c12)F)F)F)F
• Canonical SMILES: O=c1ccc2c(o1)c(F)c(c(c2F)F)F
• InChI: InChI=1S/C9H2F4O2/c10-5-3-1-2-4(14)15-9(3)8(13)7(12)6(5)11/h1-2H
• InChIKey: HTKMOKUQPFWCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrafluoro-2H-chromen-2-one
• IUPAC Traditional name: 5,6,7,8-tetrafluorochromen-2-one
• Synonyms: 5,6,7,8-Tetrafluorocoumarin; 5,6,7,8-Tetrafluorocoumarin 97%

Database IDs

• CAS Number: 33739-04-7
• MDL Number: MFCD04038358
• PubChem SID: 160975440
• PubChem CID: 605494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3541675
• LogD (pH = 7.4): 2.3541675
• Log P: 2.3541675
• Molar Refractivity: 42.4142 cm^3
• Polarizability: 15.009513 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%