2-[2,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 300339
• Molecular Formular: C18H26B2F2O4
• Molecular Mass: 366.0154464
• Monoisotopic Mass: 366.19852655
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(cc1F)B1OC(C(O1)(C)C)(C)C)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(F)c(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H26B2F2O4/c1-15(2)16(3,4)24-19(23-15)11-9-14(22)12(10-13(11)21)20-25-17(5,6)18(7,8)26-20/h9-10H,1-8H3
• InChIKey: PJCSUAIUPWCQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2,5-Difluorophenyl-1,4-diboronic acid bis(pinacol) ester; 2,5-Difluorobenzene-1,4-diboronic acid bis(pinacol) ester

Database IDs

• CAS Number: 303006-90-8
• MDL Number: MFCD12407211

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.0332
• LogD (pH = 7.4): 6.0332
• Log P: 6.0332
• Molar Refractivity: 85.801 cm^3
• Polarizability: 37.034157 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 202-205°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%