ethyl 2-(4-nitrophenoxy)acetate

• ChemBase ID: 41264
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: c1cc(ccc1OCC(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO5/c1-2-15-10(12)7-16-9-5-3-8(4-6-9)11(13)14/h3-6H,2,7H2,1H3
• InChIKey: DYHFNINPHJQASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-nitrophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(4-nitrophenoxy)acetate
• Synonyms: Ethyl 2-(4-nitrophenoxy)acetate

Database IDs

• CAS Number: 19076-89-2
• MDL Number: MFCD00024673
• PubChem SID: 162046027
• PubChem CID: 308938

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7362441
• LogD (pH = 7.4): 1.7362441
• Log P: 1.7362441
• Molar Refractivity: 54.444 cm^3
• Polarizability: 21.10578 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%