6-bromo-3-(trifluoroacetyl)-2H-chromen-2-one

• ChemBase ID: 99648
• Molecular Formular: C11H4BrF3O3
• Molecular Mass: 321.0468696
• Monoisotopic Mass: 319.92959065
• SMILES: o1c(=O)c(cc2c1ccc(c2)Br)C(=O)C(F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H4BrF3O3/c12-6-1-2-8-5(3-6)4-7(10(17)18-8)9(16)11(13,14)15/h1-4H
• InChIKey: SEIHUXWPMCTHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(trifluoroacetyl)-2H-chromen-2-one
• IUPAC Traditional name: 6-bromo-3-(trifluoroacetyl)chromen-2-one
• Synonyms: 6-Bromo-3-(trifluoroacetyl)coumarin

Database IDs

• MDL Number: MFCD03094426
• PubChem SID: 162085911
• PubChem CID: 2778693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6013095
• LogD (pH = 7.4): 3.6013095
• Log P: 3.6013095
• Molar Refractivity: 59.807 cm^3
• Polarizability: 22.107336 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant