1-(4-nitrophenyl)-N-phenylmethanimine oxide

• ChemBase ID: 157321
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1ccc(cc1)/[N+](=C/c1ccc(cc1)[N+](=O)[O-])/[O-]
• Canonical SMILES: [O-]/[N+](=C\c1ccc(cc1)[N+](=O)[O-])/c1ccccc1
• InChI: InChI=1S/C13H10N2O3/c16-14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)15(17)18/h1-10H
• InChIKey: UVECRWKWUJOHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-N-phenylmethanimine oxide
• IUPAC Traditional name: 1-(4-nitrophenyl)-N-phenylmethanimine oxide
• Synonyms: N-Phenyl-α-(4-nitrophenyl)nitrone; α-(4-Nitrophenyl)-N-phenylnitrone; α-(4-硝基苯基)-N-苯硝酮; N-苯基-α-(4-硝基苯基)硝酮

Database IDs

• CAS Number: 3585-90-8
• MDL Number: MFCD00483901
• PubChem SID: 24850198; 162251458
• PubChem CID: 6083619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2031405
• LogD (pH = 7.4): 3.203267
• Log P: 3.2032688
• Molar Refractivity: 78.5559 cm^3
• Polarizability: 24.87344 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C13H10N2O3

DETAILS

Sigma Aldrich - 16718

Other Notes
Indicator electrode for the potentiometric titration of Cu2+ with EDTA1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH