1-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

• ChemBase ID: 142393
• Molecular Formular: C16H20BNO2
• Molecular Mass: 269.1465
• Monoisotopic Mass: 269.15870929
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccn1c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccn1c1ccccc1
• InChI: InChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)14-11-8-12-18(14)13-9-6-5-7-10-13/h5-12H,1-4H3
• InChIKey: VNVCVJBYXTXQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
• IUPAC Traditional name: 1-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
• Synonyms: 1-Phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole; 1-Phenylpyrrole-2-boronic acid pinacol ester; 1-苯基吡咯-2-硼酸频哪醇酯

Database IDs

• CAS Number: 1310403-85-0
• MDL Number: MFCD15144792
• PubChem SID: 162236623
• PubChem CID: 71310728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3583
• LogD (pH = 7.4): 4.3583
• Log P: 4.3583
• Molar Refractivity: 84.7188 cm^3
• Polarizability: 32.02279 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H20BNO2

DETAILS

Sigma Aldrich - 709867

Packaging
1, 5 g in glass bottle