2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 300633
• Molecular Formular: C12H15BClFO2
• Molecular Mass: 256.5087032
• Monoisotopic Mass: 256.08376602
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(ccc1F)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Cl)ccc1F
• InChI: InChI=1S/C12H15BClFO2/c1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h5-7H,1-4H3
• InChIKey: BFXSWDUFRGWPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 5-Chloro-2-fluorophenylboronic acid pinacol ester; 5-Chloro-2-fluorobenzeneboronic acid pinacol ester

Database IDs

• CAS Number: 1190129-77-1
• MDL Number: MFCD16036133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5579
• LogD (pH = 7.4): 4.5579
• Log P: 4.5579
• Molar Refractivity: 60.7343 cm^3
• Polarizability: 25.551376 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%