2-(benzyloxy)-5-[(E)-2-nitroethenyl]phenol

• ChemBase ID: 175155
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(c(ccc(c1)/C=C/[N+](=O)[O-])OCc1ccccc1)O
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C15H13NO4/c17-14-10-12(8-9-16(18)19)6-7-15(14)20-11-13-4-2-1-3-5-13/h1-10,17H,11H2/b9-8+
• InChIKey: MLMRBRNHJIPYNM-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-[(E)-2-nitroethenyl]phenol
• IUPAC Traditional name: 2-(benzyloxy)-5-[(E)-2-nitroethenyl]phenol
• Synonyms: 5-(2-Nitroethenyl)-2-(phenylmethoxy)phenol; 5-(2-Nitroethenyl)-2-(benzyloxy)phenol

Database IDs

• PubChem SID: 164231065
• PubChem CID: 14565475

CALCULATED PROPERTIES

• Acid pKa: 9.74662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3905602
• LogD (pH = 7.4): 3.388647
• Log P: 3.3905845
• Molar Refractivity: 75.105 cm^3
• Polarizability: 28.457401 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Tetrahydrofuran,
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - N495845

Dopamine intermediate.