tert-butyldimethyl{[2-nitro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy}silane

• ChemBase ID: 65840
• Molecular Formular: C19H32BNO5Si
• Molecular Mass: 393.35758
• Monoisotopic Mass: 393.21428006
• SMILES: c1ccc(c(c1B1OC(C(O1)(C)C)(C)C)CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1CO[Si](C(C)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H32BNO5Si/c1-17(2,3)27(8,9)24-13-14-15(11-10-12-16(14)21(22)23)20-25-18(4,5)19(6,7)26-20/h10-12H,13H2,1-9H3
• InChIKey: SKQVCOFMZVVDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethyl{[2-nitro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy}silane
• IUPAC Traditional name: tert-butyldimethyl{[2-nitro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy}silane
• Synonyms: tert-Butyldimethyl(2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyloxy)silane

Database IDs

• MDL Number: MFCD21648245
• PubChem SID: 162031579
• PubChem CID: 66598813

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.8822
• LogD (pH = 7.4): 5.8822
• Log P: 5.8822
• Molar Refractivity: 99.7018 cm^3
• Polarizability: 42.375683 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%