2-bromo-6-ethoxy-4-[(E)-2-nitroethenyl]phenol

• ChemBase ID: 311768
• Molecular Formular: C10H10BrNO4
• Molecular Mass: 288.0947
• Monoisotopic Mass: 286.97931981
• SMILES: [N+](=O)(/C=C/c1cc(c(c(c1)OCC)O)Br)[O-]
• Canonical SMILES: CCOc1cc(/C=C/[N+](=O)[O-])cc(c1O)Br
• InChI: InChI=1S/C10H10BrNO4/c1-2-16-9-6-7(3-4-12(14)15)5-8(11)10(9)13/h3-6,13H,2H2,1H3/b4-3+
• InChIKey: CCDAKERDCYBSDH-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-ethoxy-4-[(E)-2-nitroethenyl]phenol
• IUPAC Traditional name: 2-bromo-6-ethoxy-4-[(E)-2-nitroethenyl]phenol
• Synonyms: 2-bromo-6-ethoxy-4-[(E)-2-nitrovinyl]phenol

Database IDs

• CAS Number: 432496-77-0
• MDL Number: MFCD03143477

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7978473
• LogD (pH = 7.4): 2.6047852
• Log P: 2.800972
• Molar Refractivity: 61.8596 cm^3
• Polarizability: 23.699831 Å^3
• Polar Surface Area: 72.6 Å^2