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

• ChemBase ID: 300878
• Molecular Formular: C12H14BCl2FO2
• Molecular Mass: 290.9537632
• Monoisotopic Mass: 290.04479367
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(cc1F)Cl)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Cl)c(cc1F)Cl
• InChI: InChI=1S/C12H14BCl2FO2/c1-11(2)12(3,4)18-13(17-11)7-5-8(14)9(15)6-10(7)16/h5-6H,1-4H3
• InChIKey: PMLQYOJKCHQKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1116681-96-9
• MDL Number: MFCD16660310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0759
• LogD (pH = 7.4): 5.0759
• Log P: 5.0759
• Molar Refractivity: 65.5391 cm^3
• Polarizability: 27.518755 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%