1-bromo-2-ethoxy-4-nitrobenzene

• ChemBase ID: 66515
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])OCC)Br
• Canonical SMILES: CCOc1cc(ccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO3/c1-2-13-8-5-6(10(11)12)3-4-7(8)9/h3-5H,2H2,1H3
• InChIKey: ZALXYXWTUXLPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-ethoxy-4-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-ethoxy-4-nitrobenzene
• Synonyms: 2-Bromo-5-nitrophenyl ethyl ether; 2-Bromo-5-nitroethoxybenzene

Database IDs

• CAS Number: 423165-33-7
• PubChem SID: 162032253
• PubChem CID: 22832075

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: 52.2173 cm^3
• Polarizability: 19.552242 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%