2-[(3-fluorophenyl)methoxy]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 795670
• Molecular Formular: C18H21BFNO3
• Molecular Mass: 329.1736432
• Monoisotopic Mass: 329.15985216
• SMILES: n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)OCc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)COc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H21BFNO3/c1-17(2)18(3,4)24-19(23-17)14-8-9-21-16(11-14)22-12-13-6-5-7-15(20)10-13/h5-11H,12H2,1-4H3
• InChIKey: GHBCZRDWHHGVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methoxy]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-[(3-fluorophenyl)methoxy]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-((3-Fluorobenzyl)oxy)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• CAS Number: 1346708-04-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.950497
• LogD (pH = 7.4): 4.9505
• Log P: 4.9505
• Molar Refractivity: 85.1619 cm^3
• Polarizability: 34.871082 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%