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

• ChemBase ID: 143125
• Molecular Formular: C11H14BBrFNO2
• Molecular Mass: 301.9477632
• Monoisotopic Mass: 301.02849931
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cnc1F)Br
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Br)cnc1F
• InChI: InChI=1S/C11H14BBrFNO2/c1-10(2)11(3,4)17-12(16-10)8-5-7(13)6-15-9(8)14/h5-6H,1-4H3
• InChIKey: LSBZMTVRIRYRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 5-Bromo-2-fluoropyridine-3-boronic acid pinacol ester; 5-Bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-Bromo-2-fluoro-3-pyridineboronic acid pinacol ester; 5-溴-2-氟吡啶-3-硼酸频哪醇酯; 5-溴-2-氟-3-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)吡啶; 5-溴-2-氟-3-吡啶硼酸频哪醇酯

Database IDs

• CAS Number: 1073353-50-0
• MDL Number: MFCD08689619
• PubChem SID: 162237347
• PubChem CID: 44755189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.977
• LogD (pH = 7.4): 3.977
• Log P: 3.977
• Molar Refractivity: 62.4101 cm^3
• Polarizability: 25.690512 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49°C; 46-50 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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%; 97%
• Empirical Formula (Hill Notation): C11H14BBrFNO2

DETAILS

Sigma Aldrich - 710741

Packaging
1, 5 g in glass bottle