ethyl 4-iodo-3-nitrobenzoate

• ChemBase ID: 292289
• Molecular Formular: C9H8INO4
• Molecular Mass: 321.06859
• Monoisotopic Mass: 320.94980574
• SMILES: CCOC(=O)c1cc(c(I)cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C9H8INO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
• InChIKey: KWCKGPNDVFZONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57362-77-3
• PubChem SID: 180677820
• PubChem CID: 11186300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2024593
• LogD (pH = 7.4): 3.2024593
• Log P: 3.2024593
• Molar Refractivity: 62.5149 cm^3
• Polarizability: 23.908491 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%