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

• ChemBase ID: 141716
• Molecular Formular: C24H32B2O4
• Molecular Mass: 406.13048
• Monoisotopic Mass: 406.2486703
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C24H32B2O4/c1-21(2)22(3,4)28-25(27-21)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-29-23(5,6)24(7,8)30-26/h9-16H,1-8H3
• InChIKey: INNVTCAYPFZCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-{4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl}-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-{4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl}-1,3,2-dioxaborolane
• Synonyms: 4,4′-Biphenyldiboronic acid bis(pinacol) ester; 4,4′-联苯基二硼酸二频哪酯

Database IDs

• MDL Number: MFCD08669545
• PubChem SID: 162235950
• PubChem CID: 10525359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.4386
• LogD (pH = 7.4): 7.4386
• Log P: 7.4386
• Molar Refractivity: 110.5044 cm^3
• Polarizability: 48.685318 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 260-262 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H32B2O4

DETAILS

Sigma Aldrich - 704199

Packaging
1 g in glass bottle