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

• ChemBase ID: 65626
• Molecular Formular: C11H14BClFNO2
• Molecular Mass: 257.4967632
• Monoisotopic Mass: 257.07901499
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(F)cnc1Cl
• InChI: InChI=1S/C11H14BClFNO2/c1-10(2)11(3,4)17-12(16-10)8-5-7(14)6-15-9(8)13/h5-6H,1-4H3
• InChIKey: AKSAYIOMVWEJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• MDL Number: MFCD08063075
• PubChem SID: 162031365
• PubChem CID: 53398370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6167
• LogD (pH = 7.4): 3.6167
• Log P: 3.6167
• Molar Refractivity: 59.6387 cm^3
• Polarizability: 24.768122 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%