2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine

• ChemBase ID: 288025
• Molecular Formular: C12H14BClF3NO2
• Molecular Mass: 307.5042696
• Monoisotopic Mass: 307.07582143
• SMILES: FC(c1cc(B2OC(C)(C)C(C)(C)O2)cnc1Cl)(F)F
• Canonical SMILES: Clc1ncc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H14BClF3NO2/c1-10(2)11(3,4)20-13(19-10)7-5-8(12(15,16)17)9(14)18-6-7/h5-6H,1-4H3
• InChIKey: DHNHWFXDOLYRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 741709-67-1
• MDL Number: MFCD12923433
• PubChem SID: 180673556
• PubChem CID: 70700256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3599997
• LogD (pH = 7.4): 4.36
• Log P: 4.36
• Molar Refractivity: 65.396 cm^3
• Polarizability: 26.277992 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%