1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 143400
• Molecular Formular: C11H16BF3N2O2
• Molecular Mass: 276.0631496
• Monoisotopic Mass: 276.12569282
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(nn1C)C(F)(F)F
• Canonical SMILES: FC(c1cc(n(n1)C)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C11H16BF3N2O2/c1-9(2)10(3,4)19-12(18-9)8-6-7(11(13,14)15)16-17(8)5/h6H,1-5H3
• InChIKey: CQKAWCKCEPHXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
• Synonyms: 1-Methyl-3-trifluoromethylpyrazole-5-boronic acid pinacol ester; 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole; 1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-5-BORONIC ACID PINACOL ESTER; 1-甲基-3-三氟甲基吡唑-5-硼酸频哪醇酯

Database IDs

• CAS Number: 1025719-23-6
• MDL Number: MFCD12022323
• PubChem SID: 162237620
• PubChem CID: 46738026

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3988998
• LogD (pH = 7.4): 3.3989
• Log P: 3.3989
• Molar Refractivity: 69.4715 cm^3
• Polarizability: 23.796665 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H16BF3N2O2

DETAILS

Sigma Aldrich - 720801

Packaging
250 mg in glass bottle