ethyl N-(2,4-dinitrophenoxy)ethanecarboximidate

• ChemBase ID: 150677
• Molecular Formular: C10H11N3O6
• Molecular Mass: 269.21084
• Monoisotopic Mass: 269.06478509
• SMILES: CCO/C(=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/C
• Canonical SMILES: CCO/C(=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/C
• InChI: InChI=1S/C10H11N3O6/c1-3-18-7(2)11-19-10-5-4-8(12(14)15)6-9(10)13(16)17/h4-6H,3H2,1-2H3
• InChIKey: UVBZLMGBNXCYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2,4-dinitrophenoxy)ethanecarboximidate
• IUPAC Traditional name: ethyl N-(2,4-dinitrophenoxy)ethanecarboximidate
• Synonyms: Ethyl N-(2,4-dinitrophenoxy)acetimidate; N-(2,4-二硝基苯氧基)乙酰亚氨酸乙酯

Database IDs

• CAS Number: 54322-32-6
• EC Number: 259-095-4
• MDL Number: MFCD00010133
• PubChem SID: 162244838; 24856292
• PubChem CID: 9566065

CALCULATED PROPERTIES

• Acid pKa: 19.01604
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1716568
• LogD (pH = 7.4): 2.1716568
• Log P: 2.1716568
• Molar Refractivity: 65.1613 cm^3
• Polarizability: 23.747456 Å^3
• Polar Surface Area: 122.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 99%
• Linear Formula: CH3C[=NOC6H3(NO2)2]OC2H5

DETAILS

Sigma Aldrich - 268747

Packaging
1, 5 g in glass bottle