3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

• ChemBase ID: 290748
• Molecular Formular: C12H16BBrO3
• Molecular Mass: 298.96864
• Monoisotopic Mass: 298.03758677
• SMILES: Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Br)c1
• Canonical SMILES: Oc1cc(Br)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BBrO3/c1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8/h5-7,15H,1-4H3
• InChIKey: SZNZHUSGGFDSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC Traditional name: 3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• Synonyms: 3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

Database IDs

• CAS Number: 1218789-50-4
• PubChem SID: 180676279
• PubChem CID: 46739683

CALCULATED PROPERTIES

• Acid pKa: 8.210011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.406956
• LogD (pH = 7.4): 4.3454394
• Log P: 4.4078
• Molar Refractivity: 65.3168 cm^3
• Polarizability: 27.384888 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%