2-(6-bromo-2H-1,3-benzodioxol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 290737
• Molecular Formular: C13H16BBrO4
• Molecular Mass: 326.97874
• Monoisotopic Mass: 326.03250139
• SMILES: CC1(C)C(C)(C)OB(c2c3OCOc3cc(Br)c2)O1
• Canonical SMILES: Brc1cc(B2OC(C(O2)(C)C)(C)C)c2c(c1)OCO2
• InChI: InChI=1S/C13H16BBrO4/c1-12(2)13(3,4)19-14(18-12)9-5-8(15)6-10-11(9)17-7-16-10/h5-6H,7H2,1-4H3
• InChIKey: HWZKYYFZYKNIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-2H-1,3-benzodioxol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(6-bromo-2H-1,3-benzodioxol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(6-Bromobenzo[d][1,3]dioxol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1150271-54-7
• PubChem SID: 180676268
• PubChem CID: 46739243

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3765
• LogD (pH = 7.4): 4.3765
• Log P: 4.3765
• Molar Refractivity: 69.1028 cm^3
• Polarizability: 29.305185 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%