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

• ChemBase ID: 78283
• Molecular Formular: C11H14BBrO3
• Molecular Mass: 284.94206
• Monoisotopic Mass: 284.02193671
• SMILES: B1(c2ccc(c(c2)Br)O)OCC(CO1)(C)C
• Canonical SMILES: Oc1ccc(cc1Br)B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H14BBrO3/c1-11(2)6-15-12(16-7-11)8-3-4-10(14)9(13)5-8/h3-5,14H,6-7H2,1-2H3
• InChIKey: WLBFGUUIZGNOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104424
• PubChem CID: 51341947

CALCULATED PROPERTIES

• Acid pKa: 7.274767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.577985
• LogD (pH = 7.4): 4.218566
• Log P: 4.5852
• Molar Refractivity: 60.8275 cm^3
• Polarizability: 25.571068 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon