6-bromo-2-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 44893
• Molecular Formular: C11H14BBrClNO2
• Molecular Mass: 318.40236
• Monoisotopic Mass: 316.99894877
• SMILES: c1c(nc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)Br
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1Cl)Br
• InChI: InChI=1S/C11H14BBrClNO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-8(13)15-9(7)14/h5-6H,1-4H3
• InChIKey: OLYSTLGBIZPJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 6-bromo-2-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 6-Bromo-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-Bromo-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• CAS Number: 1247726-85-7
• MDL Number: MFCD12401631
• PubChem SID: 162049656
• PubChem CID: 46737830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6665
• LogD (pH = 7.4): 4.6665
• Log P: 4.6665
• Molar Refractivity: 67.8873 cm^3
• Polarizability: 27.958927 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14BBrClNO2

DETAILS

Sigma Aldrich - ADE000572

Other Notes
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