4,4,5,5-tetramethyl-2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 77982
• Molecular Formular: C18H28B2O4
• Molecular Mass: 330.03452
• Monoisotopic Mass: 330.21737018
• SMILES: B1(c2cc(ccc2)B2OC(C)(C)C(O2)(C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H28B2O4/c1-15(2)16(3,4)22-19(21-15)13-10-9-11-14(12-13)20-23-17(5,6)18(7,8)24-20/h9-12H,1-8H3
• InChIKey: LLQQCDJVSYEQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
• Synonyms: 1,3-phenyldiboronic acid, bis(pinacol) ester; 1,3-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene; Benzene-1,3-diboronic acid, pinacol diester

Database IDs

• CAS Number: 196212-27-8
• MDL Number: MFCD09864185
• PubChem SID: 162042821
• PubChem CID: 43811069

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7542
• LogD (pH = 7.4): 5.7542
• Log P: 5.7542
• Molar Refractivity: 85.3682 cm^3
• Polarizability: 37.673866 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%