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

• ChemBase ID: 64319
• Molecular Formular: C13H19BO2
• Molecular Mass: 218.09976
• Monoisotopic Mass: 218.14781025
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO2/c1-10-7-6-8-11(9-10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3
• InChIKey: XDKYCZBGHPGKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-m-tolyl-1,3,2-dioxaborolane; 3-Methylbenzeneboronic acid, pinacol ester; 3-Tolylboronic acid pinacol ester; 4,4,5,5-tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)toluene

Database IDs

• CAS Number: 253342-48-2
• MDL Number: MFCD05864303
• PubChem SID: 162030058
• PubChem CID: 2760598

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: 25.780952 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%