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

• ChemBase ID: 810240
• Molecular Formular: C13H18BNO4
• Molecular Mass: 263.09732
• Monoisotopic Mass: 263.13288846
• SMILES: O1B(OC(C1(C)C)(C)C)c1c(cc(cc1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO4/c1-9-6-7-10(11(8-9)15(16)17)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
• InChIKey: RDJAHMNUDOAUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(4-methyl-2-nitrophenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(4-methyl-2-nitrophenyl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-TETRAMETHYL-2-(4-METHYL-2-NITROPHENYL)-1,3,2-DIOXABOROLANE

Database IDs

• CAS Number: 1256359-10-0

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: 27.635656 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%