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

• ChemBase ID: 143107
• Molecular Formular: C12H21BN2O2
• Molecular Mass: 236.11834
• Monoisotopic Mass: 236.16960832
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnn(c1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H21BN2O2/c1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13/h7-9H,1-6H3
• InChIKey: OGYYMVGDKVJYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-isopropyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester; 1-异丙基-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吡唑; 1-异丙基-1H-吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 879487-10-2
• MDL Number: MFCD11867881
• PubChem SID: 162237329
• PubChem CID: 46738021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.92987
• LogD (pH = 7.4): 2.9298997
• Log P: 2.9299
• Molar Refractivity: 73.7839 cm^3
• Polarizability: 26.258438 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-44 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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): C12H21BN2O2

DETAILS

Sigma Aldrich - 716243

Packaging
1 g in glass bottle
250 mg in glass bottle