2-(4-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 87272
• Molecular Formular: C16H25BO2
• Molecular Mass: 260.1795
• Monoisotopic Mass: 260.19476044
• SMILES: B1(c2ccc(cc2)C(C)(C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H25BO2/c1-14(2,3)12-8-10-13(11-9-12)17-18-15(4,5)16(6,7)19-17/h8-11H,1-7H3
• InChIKey: SAWJXFQIAPLBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(tert-Butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(tert-Butyl)benzeneboronic acid, pinacol ester; 4-TERT-BUTYLPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 214360-66-4
• PubChem SID: 162074383
• PubChem CID: 2757248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5276
• LogD (pH = 7.4): 5.5276
• Log P: 5.5276
• Molar Refractivity: 74.379 cm^3
• Polarizability: 31.316374 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%