5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)furan-2-carbaldehyde

• ChemBase ID: 292061
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: O=Cc1ccc(B2OCC(C)(C)CO2)o1
• Canonical SMILES: O=Cc1ccc(o1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C10H13BO4/c1-10(2)6-13-11(14-7-10)9-4-3-8(5-12)15-9/h3-5H,6-7H2,1-2H3
• InChIKey: XIUIKLVGTQAWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)furan-2-carbaldehyde
• Synonyms: 5-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)furan-2-carbaldehyde

Database IDs

• CAS Number: 1218791-07-1
• MDL Number: MFCD12546520
• PubChem SID: 180677592
• PubChem CID: 46739599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6444
• LogD (pH = 7.4): 2.6444
• Log P: 2.6444
• Molar Refractivity: 49.452 cm^3
• Polarizability: 20.964914 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%