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

• ChemBase ID: 812402
• Molecular Formular: C12H16BFO2
• Molecular Mass: 222.0636432
• Monoisotopic Mass: 222.12273837
• SMILES: CC1(C)OB(OC1(C)C)c1c(cccc1)F
• Canonical SMILES: Fc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BFO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,1-4H3
• InChIKey: RZYXBJMVAFMMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-FLUOROPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 876062-39-4

CALCULATED PROPERTIES

• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0399
• LogD (pH = 7.4): 4.0399
• Log P: 4.0399
• Molar Refractivity: 55.9295 cm^3
• Polarizability: 23.654129 Å^3

PROPERTIES

Product Information

• Purity: 98%