2-(4-bromo-2-methylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 78277
• Molecular Formular: C12H16BBrO2
• Molecular Mass: 282.96924
• Monoisotopic Mass: 282.04267215
• SMILES: Brc1ccc(c(c1)C)B1OCC(CO1)(C)C
• Canonical SMILES: Brc1ccc(c(c1)C)B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H16BBrO2/c1-9-6-10(14)4-5-11(9)13-15-7-12(2,3)8-16-13/h4-6H,7-8H2,1-3H3
• InChIKey: PMENLEGTOHLEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104420
• PubChem CID: 51341955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3368
• LogD (pH = 7.4): 5.3368
• Log P: 5.3368
• Molar Refractivity: 63.8878 cm^3
• Polarizability: 26.65161 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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