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

• ChemBase ID: 32808
• Molecular Formular: C11H15BFNO2
• Molecular Mass: 223.0517032
• Monoisotopic Mass: 223.11798735
• SMILES: c1c(c(ccn1)B1OC(C(O1)(C)C)(C)C)F
• Canonical SMILES: Fc1cnccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BFNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h5-7H,1-4H3
• InChIKey: MLFGHAHGSVFKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)pyridine; 3-Fluoro-4-pyridineboronic acid pinacol ester; 3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 3-Fluoropyridine-4-boronic acid pinacol ester; 3-Fluoropyridine-4-boronic acid pinacol ester; 3-氟-4-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)吡啶; 3-氟吡啶-4-硼酸频哪醇酯; 3-氟吡啶-4-硼酸-频哪醇酯

Database IDs

• CAS Number: 458532-88-2
• MDL Number: MFCD06798251
• PubChem SID: 160996115
• PubChem CID: 24208790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7279966
• LogD (pH = 7.4): 2.728
• Log P: 2.728
• Molar Refractivity: 53.7726 cm^3
• Polarizability: 22.780586 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H15BFNO2

DETAILS

Sigma Aldrich - 704555

Packaging
1 g in glass bottle