3-(tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carbaldehyde

• ChemBase ID: 84804
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B1(c2c(occ2)C=O)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1occc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BO4/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(8)7-13/h5-7H,1-4H3
• InChIKey: PYPDEWSBYDJVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carbaldehyde
• Synonyms: 2-Formylfuran-3-boronic acid pinacol ester

Database IDs

• CAS Number: 1055881-23-6
• MDL Number: MFCD07368242
• PubChem SID: 162071920
• PubChem CID: 16414199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5243
• LogD (pH = 7.4): 2.5243
• Log P: 2.5243
• Molar Refractivity: 54.688 cm^3
• Polarizability: 22.7971 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%