5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaborinane

• ChemBase ID: 10786
• Molecular Formular: C11H14BNO4
• Molecular Mass: 235.04416
• Monoisotopic Mass: 235.10158833
• SMILES: c1c(ccc(c1)B1OCC(CO1)(C)C)[N+](=O)[O-]
• Canonical SMILES: CC1(C)COB(OC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14BNO4/c1-11(2)7-16-12(17-8-11)9-3-5-10(6-4-9)13(14)15/h3-6H,7-8H2,1-2H3
• InChIKey: RRGGUJKPJNSZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaborinane
• Synonyms: 4-Nitrophenylboronic acid neopentylglycol ester

Database IDs

• MDL Number: MFCD03701688
• PubChem SID: 160974093
• PubChem CID: 3732719

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: 58.5485 cm^3
• Polarizability: 24.036905 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%