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

• ChemBase ID: 810233
• Molecular Formular: C13H18BNO5
• Molecular Mass: 279.09672
• Monoisotopic Mass: 279.12780308
• SMILES: CC1(C)OB(OC1(C)C)c1cc(c(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO5/c1-12(2)13(3,4)20-14(19-12)9-6-7-11(18-5)10(8-9)15(16)17/h6-8H,1-5H3
• InChIKey: RHBKXETXNLZMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-methoxy-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-METHOXY-3-NITROPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 554411-20-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6013
• LogD (pH = 7.4): 3.6013
• Log P: 3.6013
• Molar Refractivity: 68.4968 cm^3
• Polarizability: 28.413002 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%