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

• ChemBase ID: 144227
• Molecular Formular: C19H22BNO2
• Molecular Mass: 307.19448
• Monoisotopic Mass: 307.17435935
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)c1ccccc1n2C
• Canonical SMILES: Cn1c2ccc(cc2c2c1cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H22BNO2/c1-18(2)19(3,4)23-20(22-18)13-10-11-17-15(12-13)14-8-6-7-9-16(14)21(17)5/h6-12H,1-5H3
• InChIKey: AVCKYKVGQYBADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
• IUPAC Traditional name: 9-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• Synonyms: 9-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole; 9-Methyl-9H-carbazole-3-boronic acid pinacol ester; 9-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole; 9-Methylcarbazole-3-boronic acid pinacol ester; 9-甲基咔唑-3-硼酸频哪酯

Database IDs

• CAS Number: 1217891-71-8
• MDL Number: MFCD16294552
• PubChem SID: 162238443
• PubChem CID: 56924967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3429
• LogD (pH = 7.4): 5.3429
• Log P: 5.3429
• Molar Refractivity: 88.024 cm^3
• Polarizability: 38.611595 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 146-151 °C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 61
• TSCA Listed: 否
• GHS Hazard statements: H413

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C19H22BNO2

DETAILS

Sigma Aldrich - 729590

Packaging
1 g in glass bottle