2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 92632
• Molecular Formular: C10H21BO2
• Molecular Mass: 184.08354
• Monoisotopic Mass: 184.16346031
• SMILES: O1B(OC(C1(C)C)(C)C)C(C)(C)C
• Canonical SMILES: CC(B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C10H21BO2/c1-8(2,3)11-12-9(4,5)10(6,7)13-11/h1-7H3
• InChIKey: ZQEPUUOQJIWIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(tert-Butyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; tert-Butylboronic acid pinacol ester

Database IDs

• CAS Number: 99810-76-1
• MDL Number: MFCD06657801
• PubChem SID: 162079330
• PubChem CID: 3301663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6932
• LogD (pH = 7.4): 3.6932
• Log P: 3.6932
• Molar Refractivity: 49.0481 cm^3
• Polarizability: 21.792545 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.87

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 98%