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

• ChemBase ID: 57459
• Molecular Formular: C11H15BFNO2
• Molecular Mass: 223.0517032
• Monoisotopic Mass: 223.11798735
• SMILES: c1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccnc1F
• InChI: InChI=1S/C11H15BFNO2/c1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h5-7H,1-4H3
• InChIKey: YYOZFGQOPNTVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Fluoropyridine-3-boronic acid pinacol ester; 2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Fluoropyridine-3-boronic acid pinacol ester; 2-Fluoropyridine-3-boronic acid, pinacol ester 95%; 2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-氟吡啶-3-硼酸频哪酯

Database IDs

• CAS Number: 452972-14-4
• MDL Number: MFCD06798245
• PubChem SID: 162062222
• PubChem CID: 12067063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1852
• LogD (pH = 7.4): 3.1852
• Log P: 3.1852
• Molar Refractivity: 54.7873 cm^3
• Polarizability: 22.779783 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 95+%; 98%