6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-chromen-4-one

• ChemBase ID: 12397
• Molecular Formular: C15H17BO4
• Molecular Mass: 272.10408
• Monoisotopic Mass: 272.12198942
• SMILES: c1cc(=O)c2cc(ccc2o1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=c1ccoc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H17BO4/c1-14(2)15(3,4)20-16(19-14)10-5-6-13-11(9-10)12(17)7-8-18-13/h5-9H,1-4H3
• InChIKey: MCLPUBULQFSMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-4-one
• Synonyms: Chromone-6-boronic acid pinacol ester

Database IDs

• CAS Number: 928773-42-6
• MDL Number: MFCD04038748
• PubChem SID: 160975704
• PubChem CID: 5018676

CALCULATED PROPERTIES

• Acid pKa: 15.32014
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6008
• LogD (pH = 7.4): 3.6008
• Log P: 3.6008
• Molar Refractivity: 70.9432 cm^3
• Polarizability: 29.279509 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%