2-(4-fluorophenyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 291573
• Molecular Formular: C17H19BFNO2
• Molecular Mass: 299.1476632
• Monoisotopic Mass: 299.14928747
• SMILES: CC1(C)C(C)(C)OB(c2cnc(c3ccc(F)cc3)cc2)O1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H19BFNO2/c1-16(2)17(3,4)22-18(21-16)13-7-10-15(20-11-13)12-5-8-14(19)9-6-12/h5-11H,1-4H3
• InChIKey: CTCLIEHCPOJNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(4-Fluorophenyl)pyridine-3-boronic acid pinacol ester; 2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(4-氟苯基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-81-0
• MDL Number: MFCD09037494
• PubChem SID: 180677104
• PubChem CID: 44755190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8081503
• LogD (pH = 7.4): 4.8114576
• Log P: 4.8115
• Molar Refractivity: 78.5368 cm^3
• Polarizability: 33.706436 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%; 95+%