1-ethoxy-2-nitrobenzene

• ChemBase ID: 91134
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O(c1c(cccc1)[N+](=O)[O-])CC
• Canonical SMILES: CCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
• InChIKey: XGLGESCVNJSAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-2-nitrobenzene
• IUPAC Traditional name: benzene, 1-ethoxy-2-nitro-
• Synonyms: 2-Nitrophenetole; 1-Ethoxy-2-nitrobenzene; 2-Nitrophenetole

Database IDs

• CAS Number: 610-67-3
• MDL Number: MFCD00053603
• PubChem SID: 162077838
• PubChem CID: 11889

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1123667
• LogD (pH = 7.4): 2.1123667
• Log P: 2.1123667
• Molar Refractivity: 44.5945 cm^3
• Polarizability: 16.579847 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant