4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane

• ChemBase ID: 75181
• Molecular Formular: C13H19BO2
• Molecular Mass: 218.09976
• Monoisotopic Mass: 218.14781025
• SMILES: B1(c2ccc(cc2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO2/c1-10-6-8-11(9-7-10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3
• InChIKey: GKSSEDDAXXEPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)toluene; 2-(4-Methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Methylbenzeneboronic acid, pinacol ester; 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)TOLUENE; 4,4,5,5-Tetramethyl-2-(p-tolyl)-1,3,2-dioxaborolane

Database IDs

• CAS Number: 195062-57-8
• MDL Number: MFCD03453662
• PubChem SID: 162040099
• PubChem CID: 2774016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3676
• LogD (pH = 7.4): 4.3676
• Log P: 4.3676
• Molar Refractivity: 60.7543 cm^3
• Polarizability: 25.781185 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%