(2,2-dimethylpropyl)boronic acid

• ChemBase ID: 140833
• Molecular Formular: C5H13BO2
• Molecular Mass: 115.96652
• Monoisotopic Mass: 116.10086006
• SMILES: B(CC(C)(C)C)(O)O
• Canonical SMILES: OB(CC(C)(C)C)O
• InChI: InChI=1S/C5H13BO2/c1-5(2,3)4-6(7)8/h7-8H,4H2,1-3H3
• InChIKey: VCPOZKMTAGEGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethylpropyl)boronic acid
• IUPAC Traditional name: 2,2-dimethylpropylboronic acid
• Synonyms: 2,2-Dimethylpropylboronic acid; Neopentylboronic acid; NEOPENTYLBORONIC ACID; 2,2-二甲基丙基硼酸; 新戊基硼酸

Database IDs

• CAS Number: 701261-35-0
• MDL Number: MFCD09750464
• PubChem SID: 162235071; 24885776
• PubChem CID: 16218386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5381023
• LogD (pH = 7.4): 1.5228726
• Log P: 1.5383
• Molar Refractivity: 29.1342 cm^3
• Polarizability: 13.161477 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.839296

PROPERTIES

Physical Property

• Melting Point: 85-89 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 98%
• Empirical Formula (Hill Notation): C5H13BO2

DETAILS

Sigma Aldrich - 683671

General description
May contain varying amounts of anhydride
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Preparation of alkylarenes via tetraphosphine-palladium-catalyzed Suzuki cross-coupling with aryl halides1