9-ethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

• ChemBase ID: 144228
• Molecular Formular: C20H24BNO2
• Molecular Mass: 321.22106
• Monoisotopic Mass: 321.19000941
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)c1ccccc1n2CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H24BNO2/c1-6-22-17-10-8-7-9-15(17)16-13-14(11-12-18(16)22)21-23-19(2,3)20(4,5)24-21/h7-13H,6H2,1-5H3
• InChIKey: WZHQDHUWGUPVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
• IUPAC Traditional name: 9-ethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• Synonyms: 9-Ethyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-carbazole; 9-Ethyl-9H-carbazole-3-boronic acid pinacol ester

Database IDs

• CAS Number: 1020657-86-6
• MDL Number: MFCD19053172
• PubChem SID: 162238444
• PubChem CID: 71306544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6854
• LogD (pH = 7.4): 5.6854
• Log P: 5.6854
• Molar Refractivity: 92.7726 cm^3
• Polarizability: 40.458412 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-120 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C20H24BNO2

DETAILS

Sigma Aldrich - 731757

Packaging
1 g in glass bottle