4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol

• ChemBase ID: 78278
• Molecular Formular: C11H15BO3
• Molecular Mass: 206.046
• Monoisotopic Mass: 206.11142474
• SMILES: B1(c2ccc(cc2)O)OCC(CO1)(C)C
• Canonical SMILES: CC1(C)COB(OC1)c1ccc(cc1)O
• InChI: InChI=1S/C11H15BO3/c1-11(2)7-14-12(15-8-11)9-3-5-10(13)6-4-9/h3-6,13H,7-8H2,1-2H3
• InChIKey: WZIZQBZPLKRDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol
• IUPAC Traditional name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol
• Synonyms: 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)phenol; 4-Hydroxybenzeneboronic acid, neopentyl glycol ester

Database IDs

• PubChem SID: 162104436
• PubChem CID: 51341958

CALCULATED PROPERTIES

• Acid pKa: 8.618359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7930703
• LogD (pH = 7.4): 3.7679644
• Log P: 3.7934
• Molar Refractivity: 53.2047 cm^3
• Polarizability: 22.759226 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon