2-[(2,3-difluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 800714
• Molecular Formular: C13H17BF2O2
• Molecular Mass: 254.0806864
• Monoisotopic Mass: 254.12896662
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1c(c(ccc1)F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C13H17BF2O2/c1-12(2)13(3,4)18-14(17-12)8-9-6-5-7-10(15)11(9)16/h5-7H,8H2,1-4H3
• InChIKey: XWMWEOZUDRJYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-difluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(2,3-difluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2,3-DIFLUOROBENZYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1351
• LogD (pH = 7.4): 4.1351
• Log P: 4.1351
• Molar Refractivity: 61.1469 cm^3
• Polarizability: 25.21049 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%