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

• ChemBase ID: 78162
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: n1(cc(B2OC(C(O2)(C)C)(C)C)cn1)CC
• Canonical SMILES: CCn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BN2O2/c1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12/h7-8H,6H2,1-5H3
• InChIKey: UGCRHVPUHAXAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 847818-70-6
• MDL Number: MFCD09864188
• PubChem SID: 162042977
• PubChem CID: 11379045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5167677
• LogD (pH = 7.4): 2.5167997
• Log P: 2.5168
• Molar Refractivity: 69.3651 cm^3
• Polarizability: 24.418055 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-49 °C; 44-49°C

Safety Information

• Storage Warning: Irritant
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H19BN2O2

DETAILS

Sigma Aldrich - 706205

Packaging
1 g in glass bottle
250 mg in glass bottle