N-tert-butyl-1-(4-nitrophenyl)methanimine oxide

• ChemBase ID: 138166
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: CC(C)(C)/[N+](=C/c1ccc(cc1)[N+](=O)[O-])/[O-]
• Canonical SMILES: CC(/[N+](=C/c1ccc(cc1)[N+](=O)[O-])/[O-])(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)12(14)8-9-4-6-10(7-5-9)13(15)16/h4-8H,1-3H3
• InChIKey: PITQLPMGJWCDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-1-(4-nitrophenyl)methanimine oxide
• IUPAC Traditional name: P-nitrophenyl-N-T-butylnitrone
• Synonyms: N-tert-Butyl-α-(4-nitrophenyl)nitrone

Database IDs

• CAS Number: 3585-88-4
• MDL Number: MFCD00064585
• PubChem SID: 162232424
• PubChem CID: 5885397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5992696
• LogD (pH = 7.4): 2.5992699
• Log P: 2.5992699
• Molar Refractivity: 64.1832 cm^3
• Polarizability: 22.69155 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: O2NC6H4CH=N(O)C(CH3)3