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

• ChemBase ID: 77970
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: n1(cc(B2OC(C(O2)(C)C)(C)C)c(n1)C)C
• Canonical SMILES: Cn1nc(c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H19BN2O2/c1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
• InChIKey: FBNAMBTYMSWTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1,3-Dimethylpyrazole-4-boronic acid pinacol ester; 1,3-Dimethyl-1H-pyrazole-4-boronic acid,pinacol ester; 1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1,3-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester; 1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1046832-21-6
• MDL Number: MFCD09864190
• PubChem SID: 162042809
• PubChem CID: 42647316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3446085
• LogD (pH = 7.4): 2.3448963
• Log P: 2.3449
• Molar Refractivity: 69.208 cm^3
• Polarizability: 24.33869 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-76 °C; 70-76°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H19BN2O2

DETAILS

Sigma Aldrich - 709948

Packaging
1 g in glass bottle