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

• ChemBase ID: 7180
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1cc(c(c(c1)/C=C/[N+](=O)[O-])O)OCC
• Canonical SMILES: CCOc1cccc(c1O)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c1-2-15-9-5-3-4-8(10(9)12)6-7-11(13)14/h3-7,12H,2H2,1H3/b7-6+
• InChIKey: IYDHELOQZJRCML-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-[(E)-2-nitroethenyl]phenol
• IUPAC Traditional name: 2-ethoxy-6-[(E)-2-nitroethenyl]phenol
• Synonyms: 3-Ethoxy-2-hydroxy-β-nitrostyrene

Database IDs

• CAS Number: 206559-62-8
• MDL Number: MFCD00060538
• PubChem SID: 160970487
• PubChem CID: 5706447

CALCULATED PROPERTIES

• Acid pKa: 8.564189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0225475
• LogD (pH = 7.4): 1.9943444
• Log P: 2.0229194
• Molar Refractivity: 55.241 cm^3
• Polarizability: 20.749239 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false