4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 798905
• Molecular Formular: C10H14BF3N2O2
• Molecular Mass: 262.0365696
• Monoisotopic Mass: 262.11004276
• SMILES: n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)C(F)(F)F
• InChI: InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-5-15-16(6-7)10(12,13)14/h5-6H,1-4H3
• InChIKey: XSEKRLJMLMNHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole
• Synonyms: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 1046831-98-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1094966
• LogD (pH = 7.4): 4.1095
• Log P: 4.1095
• Molar Refractivity: 61.2236 cm^3
• Polarizability: 22.075764 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%