4-bromo-2-ethoxy-1-nitrobenzene

• ChemBase ID: 797374
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(cc(cc1)Br)OCC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1OCC)Br
• InChI: InChI=1S/C8H8BrNO3/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2H2,1H3
• InChIKey: SVFZXFVVGNPTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethoxy-1-nitrobenzene
• IUPAC Traditional name: 4-bromo-2-ethoxy-1-nitrobenzene
• Synonyms: 4-BroMo-2-ethoxy-1-nitrobenzene

Database IDs

• CAS Number: 57279-70-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8811193
• LogD (pH = 7.4): 2.8811193
• Log P: 2.8811193
• Molar Refractivity: 51.2131 cm^3
• Polarizability: 19.548115 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%