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

• ChemBase ID: 815347
• Molecular Formular: C13H18BFO2
• Molecular Mass: 236.0902232
• Monoisotopic Mass: 236.13838844
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BFO2/c1-12(2)13(3,4)17-14(16-12)9-10-6-5-7-11(15)8-10/h5-8H,9H2,1-4H3
• InChIKey: LIQLVQAWDJTUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-fluorobenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1310048-95-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9956
• LogD (pH = 7.4): 3.9956
• Log P: 3.9956
• Molar Refractivity: 60.9305 cm^3
• Polarizability: 25.508512 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%