3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

• ChemBase ID: 170982
• Molecular Formular: C12H16BNO5
• Molecular Mass: 265.07014
• Monoisotopic Mass: 265.11215302
• SMILES: c1c(cc(cc1[N+](=O)[O-])O)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Oc1cc(cc(c1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BNO5/c1-11(2)12(3,4)19-13(18-11)8-5-9(14(16)17)7-10(15)6-8/h5-7,15H,1-4H3
• InChIKey: GPJJLGWCLPZLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC Traditional name: 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• Synonyms: 3-Nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol; 3-Hydroxy-5-nitrophenylboronic Acid Pinacol Ester

Database IDs

• CAS Number: 1158236-73-7
• PubChem SID: 164226892
• PubChem CID: 58020114

CALCULATED PROPERTIES

• Acid pKa: 7.596209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.566143
• LogD (pH = 7.4): 3.3564084
• Log P: 3.5696
• Molar Refractivity: 65.0187 cm^3
• Polarizability: 26.509962 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948695

A phenylboronic acid derivative.