6-bromo-2,2,8,8-tetramethyl-2H,4H,8H-[1,3]dioxino[4,5-f]chromen-4-one

• ChemBase ID: 811453
• Molecular Formular: C15H15BrO4
• Molecular Mass: 339.1812
• Monoisotopic Mass: 338.01537096
• SMILES: O1C(Oc2c(C1=O)cc(c1OC(C=Cc21)(C)C)Br)(C)C
• Canonical SMILES: O=C1OC(C)(C)Oc2c1cc(Br)c1c2C=CC(O1)(C)C
• InChI: InChI=1S/C15H15BrO4/c1-14(2)6-5-8-11-9(7-10(16)12(8)18-14)13(17)20-15(3,4)19-11/h5-7H,1-4H3
• InChIKey: SLLYTDPSDVFHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,2,8,8-tetramethyl-2H,4H,8H-[1,3]dioxino[4,5-f]chromen-4-one
• IUPAC Traditional name: 6-bromo-2,2,8,8-tetramethyl-[1,3]dioxino[4,5-f]chromen-4-one
• Synonyms: 10-BROMO-2,2,6,6-TETRAMETHYL-2H-1,5,7-TRIOXA-PHENANTHREN-8-ONE

Database IDs

• CAS Number: 531501-42-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7045991
• LogD (pH = 7.4): 3.7045991
• Log P: 3.7045991
• Molar Refractivity: 79.2673 cm^3
• Polarizability: 30.231953 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%