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

• ChemBase ID: 98411
• Molecular Formular: C10H14BF3N2O2
• Molecular Mass: 262.0365696
• Monoisotopic Mass: 262.11004276
• SMILES: B1(c2c[nH]nc2C(F)(F)F)OC(C(O1)(C)C)(C)C
• Canonical SMILES: FC(c1n[nH]cc1B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)6-5-15-16-7(6)10(12,13)14/h5H,1-4H3,(H,15,16)
• InChIKey: WHYPQJYBTNZKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
• Synonyms: 3-(Trifluoromethyl)-1H-pyrazole-4-boronic acid, pinacol ester; 3-(Trifluoromethyl)-1H-pyrazole-4-boronic acid pinacol ester; 3-三氟甲基-1H-吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 1218790-40-9
• MDL Number: MFCD11501039
• PubChem SID: 162105109
• PubChem CID: 45933666

CALCULATED PROPERTIES

• Acid pKa: 9.145705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.509602
• LogD (pH = 7.4): 3.5020344
• Log P: 3.5097
• Molar Refractivity: 55.0022 cm^3
• Polarizability: 22.067549 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H14BF3N2O2

DETAILS

Sigma Aldrich - 715441

Packaging
1 g in glass bottle
500 mg in glass bottle