2-(2-ethoxy-4-formyl-6-nitrophenoxy)propanoic acid

• ChemBase ID: 311755
• Molecular Formular: C12H13NO7
• Molecular Mass: 283.23412
• Monoisotopic Mass: 283.06920176
• SMILES: c1(c(OC(C(=O)O)C)c(cc(c1)C=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOc1cc(C=O)cc(c1OC(C(=O)O)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H13NO7/c1-3-19-10-5-8(6-14)4-9(13(17)18)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: ZCZIHDVSTSPBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-4-formyl-6-nitrophenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-ethoxy-4-formyl-6-nitrophenoxy)propanoic acid
• Synonyms: 2-(2-ethoxy-4-formyl-6-nitrophenoxy)propanoic acid

Database IDs

• CAS Number: 812642-72-1
• MDL Number: MFCD05625241

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.04007
• LogD (pH = 7.4): -1.7891651
• Log P: 1.7139453
• Molar Refractivity: 67.216 cm^3
• Polarizability: 25.39129 Å^3
• Polar Surface Area: 115.97 Å^2