3-acetyl-2-oxo-2H-chromen-4-yl difluoroborinate

• ChemBase ID: 58674
• Molecular Formular: C11H7BF2O4
• Molecular Mass: 251.9786864
• Monoisotopic Mass: 252.04054554
• SMILES: o1c(=O)c(c(OB(F)F)c2c1cccc2)C(=O)C
• Canonical SMILES: FB(Oc1c(C(=O)C)c(=O)oc2c1cccc2)F
• InChI: InChI=1S/C11H7BF2O4/c1-6(15)9-10(18-12(13)14)7-4-2-3-5-8(7)17-11(9)16/h2-5H,1H3
• InChIKey: BNQCWJMYPTZHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-oxo-2H-chromen-4-yl difluoroborinate
• IUPAC Traditional name: 3-acetyl-2-oxochromen-4-yl difluoroborinate
• Synonyms: 3-Acetyl-2-oxo-2H-chromen-4-yl difluoridoborate

Database IDs

• MDL Number: MFCD01948906
• PubChem SID: 162063437
• PubChem CID: 540763

CALCULATED PROPERTIES

• Acid pKa: 18.09786
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1472
• LogD (pH = 7.4): 1.1472
• Log P: 1.1472
• Molar Refractivity: 54.8545 cm^3
• Polarizability: 21.731728 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