1-[5-nitro-2-(oxiran-2-ylmethoxy)phenyl]ethan-1-one

• ChemBase ID: 175264
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c1c(cc(c(c1)OCC1OC1)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)c1cc(ccc1OCC1CO1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO5/c1-7(13)10-4-8(12(14)15)2-3-11(10)17-6-9-5-16-9/h2-4,9H,5-6H2,1H3
• InChIKey: IWRGQRMIHJWMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-nitro-2-(oxiran-2-ylmethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-nitro-2-(oxiran-2-ylmethoxy)phenyl]ethanone
• Synonyms: 1-[5-Nitro-2-(oxiranylmethoxy)phenyl]ethanone; 5-Nitro-2-(oxiranylmethoxy)acetophenone

Database IDs

• CAS Number: 329722-31-8
• PubChem SID: 164231174
• PubChem CID: 15496330

CALCULATED PROPERTIES

• Acid pKa: 15.220289
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1544728
• LogD (pH = 7.4): 1.1544728
• Log P: 1.1544728
• Molar Refractivity: 58.9934 cm^3
• Polarizability: 22.203974 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - N496895

Celiprolol intermediate.