ethyl 4-ethoxy-3-nitrobenzoate

• ChemBase ID: 29850
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1(c(cc(cc1)C(=O)OCC)[N+](=O)[O-])OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])OCC
• InChI: InChI=1S/C11H13NO5/c1-3-16-10-6-5-8(11(13)17-4-2)7-9(10)12(14)15/h5-7H,3-4H2,1-2H3
• InChIKey: OFGXEABLPOGFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethoxy-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-ethoxy-3-nitrobenzoate
• Synonyms: Ethyl 4-ethoxy-3-nitrobenzoate

Database IDs

• MDL Number: MFCD08692632
• PubChem SID: 160993157
• PubChem CID: 16637487

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4726517
• LogD (pH = 7.4): 2.4726517
• Log P: 2.4726517
• Molar Refractivity: 61.3684 cm^3
• Polarizability: 22.903797 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%