ethyl 2-(2,4-dinitrophenoxy)ethanecarboximidate

• ChemBase ID: 296179
• Molecular Formular: C10H11N3O6
• Molecular Mass: 269.21084
• Monoisotopic Mass: 269.06478509
• SMILES: CCOC(=N)COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCOC(=N)COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O6/c1-2-18-10(11)6-19-9-4-3-7(12(14)15)5-8(9)13(16)17/h3-5,11H,2,6H2,1H3
• InChIKey: ISXAAXBRVRJERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4-dinitrophenoxy)ethanecarboximidate
• IUPAC Traditional name: ethyl 2-(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
• MDL Number: MFCD00010133
• PubChem SID: 180681710
• PubChem CID: 37029960

CALCULATED PROPERTIES

• Acid pKa: 19.142818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6275692
• LogD (pH = 7.4): 1.6554557
• Log P: 1.6558231
• Molar Refractivity: 73.5054 cm^3
• Polarizability: 23.756113 Å^3
• Polar Surface Area: 128.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%