(3,3-dimethylbut-1-en-1-yl)boronic acid

• ChemBase ID: 816259
• Molecular Formular: C6H13BO2
• Molecular Mass: 127.97722
• Monoisotopic Mass: 128.10086006
• SMILES: B(O)(O)C=CC(C)(C)C
• Canonical SMILES: OB(C=CC(C)(C)C)O
• InChI: InChI=1S/C6H13BO2/c1-6(2,3)4-5-7(8)9/h4-5,8-9H,1-3H3
• InChIKey: CTIWKIMYFQSVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-dimethylbut-1-en-1-yl)boronic acid
• IUPAC Traditional name: 3,3-dimethylbut-1-en-1-ylboronic acid
• Synonyms: 3,3-DIMETHYL-1-BUTENYLBORONIC ACID

Database IDs

• CAS Number: 86595-37-1

CALCULATED PROPERTIES

• Acid pKa: 9.868954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0698814
• LogD (pH = 7.4): 2.0684354
• Log P: 2.0699
• Molar Refractivity: 33.9097 cm^3
• Polarizability: 14.76328 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%