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

• ChemBase ID: 143148
• Molecular Formular: C17H26BNO3
• Molecular Mass: 303.20424
• Monoisotopic Mass: 303.2005741
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)CC
• InChI: InChI=1S/C17H26BNO3/c1-7-19(8-2)15(20)13-10-9-11-14(12-13)18-21-16(3,4)17(5,6)22-18/h9-12H,7-8H2,1-6H3
• InChIKey: XCMONACECYHFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 325142-97-0
• MDL Number: MFCD08458202
• PubChem SID: 162237370
• PubChem CID: 17998929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7294996
• LogD (pH = 7.4): 3.7295
• Log P: 3.7295
• Molar Refractivity: 84.0821 cm^3
• Polarizability: 34.194946 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 720674

Packaging
1 g in glass bottle