tert-butyl 3,5-dinitrobenzoate

• ChemBase ID: 798015
• Molecular Formular: C11H12N2O6
• Molecular Mass: 268.22278
• Monoisotopic Mass: 268.06953611
• SMILES: c1(C(=O)OC(C)(C)C)cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C11H12N2O6/c1-11(2,3)19-10(14)7-4-8(12(15)16)6-9(5-7)13(17)18/h4-6H,1-3H3
• InChIKey: JETCTPYQTQUQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,5-dinitrobenzoate
• IUPAC Traditional name: tert-butyl 3,5-dinitrobenzoate
• Synonyms: 3,5-Dinitro-benzoic acid tert-butyl ester

Database IDs

• CAS Number: 5342-97-2

CALCULATED PROPERTIES

• Acid pKa: 17.462915
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9106507
• LogD (pH = 7.4): 2.9106507
• Log P: 2.9106507
• Molar Refractivity: 64.5299 cm^3
• Polarizability: 24.192768 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%