2-(5-bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 98541
• Molecular Formular: C12H14BBrF2O2
• Molecular Mass: 318.9501664
• Monoisotopic Mass: 318.02382853
• SMILES: O1C(C(OB1c1cc(cc(c1F)F)Br)(C)C)(C)C
• Canonical SMILES: Brc1cc(B2OC(C(O2)(C)C)(C)C)c(c(c1)F)F
• InChI: InChI=1S/C12H14BBrF2O2/c1-11(2)12(3,4)18-13(17-11)8-5-7(14)6-9(15)10(8)16/h5-6H,1-4H3
• InChIKey: PFZXDLSNBLEISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(5-bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(5-Bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(5-Bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 5-Bromo-2,3-difluorobenzeneboronic acid, pinacol ester 96%

Database IDs

• CAS Number: 1073339-12-4
• PubChem SID: 162105231
• PubChem CID: 45933680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9712
• LogD (pH = 7.4): 4.9712
• Log P: 4.9712
• Molar Refractivity: 63.7687 cm^3
• Polarizability: 26.32477 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%