4,4,5,5-tetramethyl(2-10B)-1,3,2-dioxaborolane

• ChemBase ID: 176731
• Molecular Formular: C6H13BO2
• Molecular Mass: 127.179157
• Monoisotopic Mass: 127.10449166
• SMILES: O1C(C(O[10BH]1)(C)C)(C)C
• Canonical SMILES: CC1(C)O[10BH]OC1(C)C
• InChI: InChI=1S/C6H13BO2/c1-5(2)6(3,4)9-7-8-5/h7H,1-4H3/i7-1
• InChIKey: UCFSYHMCKWNKAH-JZRMKITLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl(2-^1^0B)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl(2-^1^0B)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-1,3,2-dioxaborolane-10B; Pinacolatoborane-10B; Pinacolborane-10B

Database IDs

• PubChem SID: 164232641
• PubChem CID: 71751671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9622
• LogD (pH = 7.4): 1.9622
• Log P: 1.9622
• Molar Refractivity: 31.0388 cm^3
• Polarizability: 14.41995 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P457502

Labelled Pinacolborane (P457500). It is used for synthesis of unsymmetrical biaryls via aromatic C-H borylation-cross-coupling sequence.