2-(2-fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 811325
• Molecular Formular: C11H14BFO2
• Molecular Mass: 208.0370632
• Monoisotopic Mass: 208.10708831
• SMILES: c1(c(cccc1)F)B1OCC(CO1)(C)C
• Canonical SMILES: Fc1ccccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H14BFO2/c1-11(2)7-14-12(15-8-11)9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
• InChIKey: ZNFBLQHZFSLYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(2-fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 1-(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)-2-FLUOROBENZENE

Database IDs

• CAS Number: 346656-39-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2173
• LogD (pH = 7.4): 4.2173
• Log P: 4.2173
• Molar Refractivity: 51.4402 cm^3
• Polarizability: 21.816412 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%