4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane

• ChemBase ID: 74810
• Molecular Formular: C12H16BNO4
• Molecular Mass: 249.07074
• Monoisotopic Mass: 249.1172384
• SMILES: O1C(C)(C)C(OB1c1c(cccc1)[N+](=O)[O-])(C)C
• Canonical SMILES: [O-][N+](=O)c1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-7-5-6-8-10(9)14(15)16/h5-8H,1-4H3
• InChIKey: VLJYUDGCEKORNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane
• Synonyms: 2-Nitrobenzeneboronic acid, pinacol ester; 2-Nitrophenylboronic acid pinacol ester; 2-(2-Nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Nitrobenzeneboronic acid pinacol ester; 2-NITROBENZENEBORONIC ACID PINACOL ESTER; 2-硝基苯硼酸 频哪酯

Database IDs

• CAS Number: 190788-59-1
• MDL Number: MFCD02179447
• Beilstein Number: 7708824
• PubChem SID: 162039728
• PubChem CID: 3699568

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.854
• LogD (pH = 7.4): 3.854
• Log P: 3.854
• Molar Refractivity: 62.0336 cm^3
• Polarizability: 25.874474 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C; 42-44°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%