2-(2,6-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 99927
• Molecular Formular: C12H15BF2O2
• Molecular Mass: 240.0541064
• Monoisotopic Mass: 240.11331656
• SMILES: O1B(c2c(cccc2F)F)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1c(F)cccc1F
• InChI: InChI=1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15/h5-7H,1-4H3
• InChIKey: ADHKLRLGCVHQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2,6-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2,6-Difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2,6-Difluorobenzeneboronic acid, pinacol ester; 2,6-Difluorophenylboronic acid pinacol ester; 2,6-Difluorobenzeneboronic acid pinacol ester

Database IDs

• CAS Number: 863868-37-5
• MDL Number: MFCD09801043
• PubChem SID: 162086173
• PubChem CID: 44717719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1794
• LogD (pH = 7.4): 4.1794
• Log P: 4.1794
• Molar Refractivity: 56.1459 cm^3
• Polarizability: 23.371742 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 96%