3-acetyl-6-methyl-2-oxo-2H-pyran-4-yl difluoroborinate

• ChemBase ID: 58673
• Molecular Formular: C8H7BF2O4
• Molecular Mass: 215.9465864
• Monoisotopic Mass: 216.04054554
• SMILES: c1c(oc(=O)c(c1OB(F)F)C(=O)C)C
• Canonical SMILES: FB(Oc1cc(C)oc(=O)c1C(=O)C)F
• InChI: InChI=1S/C8H7BF2O4/c1-4-3-6(15-9(10)11)7(5(2)12)8(13)14-4/h3H,1-2H3
• InChIKey: CZDNFTQVUYOSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-methyl-2-oxo-2H-pyran-4-yl difluoroborinate
• IUPAC Traditional name: 3-acetyl-6-methyl-2-oxopyran-4-yl difluoroborinate
• Synonyms: 3-Acetyl-6-methyl-2-oxo-2H-pyran-4-yl difluoridoborate

Database IDs

• MDL Number: MFCD16618428
• PubChem SID: 162063436
• PubChem CID: 12416523

CALCULATED PROPERTIES

• Acid pKa: 18.146753
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6859
• LogD (pH = 7.4): 1.6859
• Log P: 1.6859
• Molar Refractivity: 45.2205 cm^3
• Polarizability: 17.490038 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false