4,4,5,5-tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane

• ChemBase ID: 87577
• Molecular Formular: C13H18BNO4
• Molecular Mass: 263.09732
• Monoisotopic Mass: 263.13288846
• SMILES: O1C(C(C)(OB1c1cc(ccc1C)[N+](=O)[O-])C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C13H18BNO4/c1-9-6-7-10(15(16)17)8-11(9)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
• InChIKey: LYFUUPOOXAXEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane; 2-Methyl-5-nitrobenzeneboronic acid, pinacol ester; 4,4,5,5-Tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane

Database IDs

• CAS Number: 957062-84-9
• MDL Number: MFCD09027081
• PubChem SID: 162074617
• PubChem CID: 17750269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3212
• LogD (pH = 7.4): 4.3212
• Log P: 4.3212
• Molar Refractivity: 67.0748 cm^3
• Polarizability: 27.632538 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%