5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole

• ChemBase ID: 78193
• Molecular Formular: C12H15BN2O3
• Molecular Mass: 246.0701
• Monoisotopic Mass: 246.11757275
• SMILES: B1(c2cc3nonc3cc2)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)non2
• InChI: InChI=1S/C12H15BN2O3/c1-11(2)12(3,4)17-13(16-11)8-5-6-9-10(7-8)15-18-14-9/h5-7H,1-4H3
• InChIKey: MQXANAGMQAYTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c][1,2,5]oxadiazole; Benzofurazan-5-boronic acid, pinacol ester; 2,1,3-Benzoxadiazole-5-boronic acid, pinacol ester; Benzo[c][1,2,5]oxadiazole-5-boronic acid pinacol ester; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)furazan; Benzofurazan-5-boronic acid pinacol ester; 苯并[c][1,2,5]噁二唑-5-硼酸频哪醇酯; 苯呋咱-5-硼酸频哪酯

Database IDs

• CAS Number: 1073355-14-2
• MDL Number: MFCD09842717
• PubChem SID: 162043004
• PubChem CID: 46738004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5262
• LogD (pH = 7.4): 3.5262
• Log P: 3.5262
• Molar Refractivity: 61.7899 cm^3
• Polarizability: 26.645676 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C; 87-91 °C; 87-91°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H15BN2O3

DETAILS

Sigma Aldrich - 677779

Packaging
1 g in glass bottle