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

• ChemBase ID: 287912
• Molecular Formular: C13H18BNO4
• Molecular Mass: 263.09732
• Monoisotopic Mass: 263.13288846
• SMILES: O=[N+](c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1)[O-]
• Canonical SMILES: Cc1cc(ccc1B1OC(C(O1)(C)C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H18BNO4/c1-9-8-10(15(16)17)6-7-11(9)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
• InChIKey: VXWKXTVJLVEIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(2-methyl-4-nitrophenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(2-methyl-4-nitrophenyl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(2-methyl-4-nitrophenyl)-1,3,2-dioxaborolane

Database IDs

• CAS Number: 883715-40-0
• PubChem SID: 180673443
• PubChem CID: 24820492

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: 27.63339 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%