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

• ChemBase ID: 296463
• Molecular Formular: C11H14BClFNO2
• Molecular Mass: 257.4967632
• Monoisotopic Mass: 257.07901499
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccnc(c1Cl)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(c1Cl)F
• InChI: InChI=1S/C11H14BClFNO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-15-9(14)8(7)13/h5-6H,1-4H3
• InChIKey: GCFCLRRKQXUVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-chloro-2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Chloro-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 3-Chloro-2-fluoropyridine-4-boronic acid pinacol ester; 3-氯-2-氟吡啶-4-硼酸频哪酯

Database IDs

• CAS Number: 1073353-71-5
• MDL Number: MFCD09037476
• PubChem SID: 180681994
• PubChem CID: 44755156

CALCULATED PROPERTIES

• Polarizability: 24.752079 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7032
• LogD (pH = 7.4): 3.7032
• Log P: 3.7032
• Molar Refractivity: 59.5921 cm^3

PROPERTIES

Physical Property

• Melting Point: 76-80°C

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: P280G-P305+P351+P338

Product Information

• Purity: 95%