1,3,5-trimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 92878
• Molecular Formular: C12H21BN2O2
• Molecular Mass: 236.11834
• Monoisotopic Mass: 236.16960832
• SMILES: n1(c(c(B2OC(C(O2)(C)C)(C)C)c(n1)C)C)C
• Canonical SMILES: Cc1nn(c(c1B1OC(C(O1)(C)C)(C)C)C)C
• InChI: InChI=1S/C12H21BN2O2/c1-8-10(9(2)15(7)14-8)13-16-11(3,4)12(5,6)17-13/h1-7H3
• InChIKey: IZNGYNMIIVJWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1,3,5-trimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid, pinacol ester 97%; 2-(1,3,5-Trimethylpyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester; 1,3,5-三甲基-1H-吡唑-4-硼酸频哪酯; 1,3,5-三甲基-1H-吡唑-4-硼酸频哪醇酯; 1,3,5-三甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吡唑

Database IDs

• CAS Number: 844891-04-9
• MDL Number: MFCD06659062
• PubChem SID: 24884033; 162079576
• PubChem CID: 2795311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3584712
• LogD (pH = 7.4): 2.3593884
• Log P: 2.3594
• Molar Refractivity: 74.3577 cm^3
• Polarizability: 26.100657 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C; 97-98.7°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H21BN2O2

DETAILS

Sigma Aldrich - 654396

Packaging
1 g in glass bottle
500 mg in glass bottle