tert-butylboronic acid

• ChemBase ID: 235561
• Molecular Formular: C4H11BO2
• Molecular Mass: 101.93994
• Monoisotopic Mass: 102.08520999
• SMILES: B(C(C)(C)C)(O)O
• Canonical SMILES: OB(C(C)(C)C)O
• InChI: InChI=1S/C4H11BO2/c1-4(2,3)5(6)7/h6-7H,1-3H3
• InChIKey: FTPPXKVBGUSCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butylboronic acid
• IUPAC Traditional name: tert-butylboronic acid
• Synonyms: tert-butylboranediol

Database IDs

• MDL Number: MFCD02078974
• PubChem SID: 164291471
• PubChem CID: 5156670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4326
• LogD (pH = 7.4): 1.4326
• Log P: 1.4326
• Molar Refractivity: 23.9385 cm^3
• Polarizability: 11.321108 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.923

Product Information

• Purity: 95%