4-fluoro-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine; ethane

• ChemBase ID: 815171
• Molecular Formular: C12H19BFNO2
• Molecular Mass: 239.0941632
• Monoisotopic Mass: 239.14928747
• SMILES: n1c(cc(cc1)F)B1OC(C(O1)(C)C)C.CC
• Canonical SMILES: Fc1ccnc(c1)B1OC(C(O1)(C)C)C.CC
• InChI: InChI=1S/C10H13BFNO2.C2H6/c1-7-10(2,3)15-11(14-7)9-6-8(12)4-5-13-9;1-2/h4-7H,1-3H3;1-2H3
• InChIKey: JTCJTJIFMVVOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine; ethane
• IUPAC Traditional name: 4-fluoro-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine; ethane
• Synonyms: 4-fluoro-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine compound with ethane (1:1)

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3483477
• LogD (pH = 7.4): 3.3483994
• Log P: 3.3484
• Molar Refractivity: 49.4479 cm^3
• Polarizability: 20.94839 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%