5,5-dimethyl-2-(2-nitrophenyl)-1,3,2-dioxaborinane

• ChemBase ID: 812743
• Molecular Formular: C11H14BNO4
• Molecular Mass: 235.04416
• Monoisotopic Mass: 235.10158833
• SMILES: O1B(OCC(C1)(C)C)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H14BNO4/c1-11(2)7-16-12(17-8-11)9-5-3-4-6-10(9)13(14)15/h3-6H,7-8H2,1-2H3
• InChIKey: WIUHXARZTZZWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(2-nitrophenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 5,5-dimethyl-2-(2-nitrophenyl)-1,3,2-dioxaborinane
• Synonyms: 5,5-DIMETHYL-2-(2-NITROPHENYL)-1,3,2-DIOXABORINANE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0314
• LogD (pH = 7.4): 4.0314
• Log P: 4.0314
• Molar Refractivity: 57.5443 cm^3
• Polarizability: 24.039684 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%