5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-benzotriazole

• ChemBase ID: 143230
• Molecular Formular: C12H16BN3O2
• Molecular Mass: 245.08534
• Monoisotopic Mass: 245.13355717
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)nn[nH]2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C12H16BN3O2/c1-11(2)12(3,4)18-13(17-11)8-5-6-9-10(7-8)15-16-14-9/h5-7H,1-4H3,(H,14,15,16)
• InChIKey: QUYDCPHDUNQFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-benzotriazole
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d][1,2,3]triazole; 1H-Benzo[d][1,2,3]triazol-5-ylboronic acid pinacol ester; 5-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)-1H-苯并[d][1,2,3]三唑; 1H-苯并[d][1,2,3]三唑-5-基硼酸频哪醇酯

Database IDs

• CAS Number: 1257651-13-0
• MDL Number: MFCD12545934
• PubChem SID: 162237451
• PubChem CID: 46738014

CALCULATED PROPERTIES

• Acid pKa: 8.020921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0858243
• LogD (pH = 7.4): 2.9964137
• Log P: 3.0871
• Molar Refractivity: 63.7132 cm^3
• Polarizability: 27.446205 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-146 °C

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): C12H16BN3O2

DETAILS

Sigma Aldrich - 715557

Packaging
250 mg in glass bottle