3-bromo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 71279
• Molecular Formular: C11H15BBrNO2
• Molecular Mass: 283.9573
• Monoisotopic Mass: 283.03792113
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(Br)cncc1
• Canonical SMILES: Brc1cnccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h5-7H,1-4H3
• InChIKey: ICPLYAGDLDLVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-bromo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Bromopyridine-4-boronic acid pinacol ester; 3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 3-Bromopyridine-4-boronic acid pinacol ester; 3-溴吡啶-4-硼酸频哪酯

Database IDs

• CAS Number: 458532-92-8
• MDL Number: MFCD06798250
• PubChem SID: 162036869
• PubChem CID: 44755155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3802884
• LogD (pH = 7.4): 3.3802998
• Log P: 3.3803
• Molar Refractivity: 61.179 cm^3
• Polarizability: 25.886366 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%