N,N-diethyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 136216
• Molecular Formular: C17H26BNO3
• Molecular Mass: 303.20424
• Monoisotopic Mass: 303.2005741
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccccc1C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1B1OC(C(O1)(C)C)(C)C)CC
• InChI: InChI=1S/C17H26BNO3/c1-7-19(8-2)15(20)13-11-9-10-12-14(13)18-21-16(3,4)17(5,6)22-18/h9-12H,7-8H2,1-6H3
• InChIKey: YIMRYNDQFWJWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N,N-diethyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 2-(Diethylcarbamoyl)phenylboronic acid pinacol ester; 2-(二乙基氨基甲酰)苯硼酸频哪醇酯

Database IDs

• MDL Number: MFCD16621457
• PubChem SID: 162230487
• PubChem CID: 71309669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7294998
• LogD (pH = 7.4): 3.7295
• Log P: 3.7295
• Molar Refractivity: 84.0821 cm^3
• Polarizability: 34.19727 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.032 g/mL at 25 °C
• Refractive Index: n20/D 1.510

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C17H26BNO3

DETAILS

Sigma Aldrich - 718580

Packaging
1 g in glass bottle