ethyl 2-(3-nitrophenoxy)acetate

• ChemBase ID: 816093
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: C(C(=O)OCC)Oc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)COc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO5/c1-2-15-10(12)7-16-9-5-3-4-8(6-9)11(13)14/h3-6H,2,7H2,1H3
• InChIKey: WFDWBRDIPYEMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-nitrophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(3-nitrophenoxy)acetate
• Synonyms: (3-NITROPHENOXY) ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 5544-77-4

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: 21.106447 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%