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

• ChemBase ID: 142009
• Molecular Formular: C11H15BFNO2
• Molecular Mass: 223.0517032
• Monoisotopic Mass: 223.11798735
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)F
• Canonical SMILES: Fc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BFNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h5-7H,1-4H3
• InChIKey: ZKSRQMCKFLGPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridine; 2-Fluoro-5-pyridineboronic acid pinacol ester; 2-Fluoropyridine-5-boronic acid pinacol ester; 2-FLUOROPYRIDINE-5-BORONIC ACID PINACOL ESTER; 2-氟-5-(4,4,5,5-四甲基-[1,3,2]-二氧杂硼烷-2-基)-吡啶; 2-氟-5-吡啶硼酸频哪醇酯; 2-氟嘧啶-5-硼酸频哪醇酯

Database IDs

• CAS Number: 444120-95-0
• MDL Number: MFCD03412792
• PubChem SID: 162236241; 24881396
• PubChem CID: 12177222

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: 22.777283 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%; 98%
• Empirical Formula (Hill Notation): C11H15BFNO2

DETAILS

Sigma Aldrich - 592544

Packaging
1, 5 g in glass bottle