2-(2-formyl-6-methoxy-4-nitrophenoxy)acetic acid

• ChemBase ID: 311741
• Molecular Formular: C10H9NO7
• Molecular Mass: 255.18096
• Monoisotopic Mass: 255.03790163
• SMILES: [N+](=O)(c1cc(c(c(c1)C=O)OCC(=O)O)OC)[O-]
• Canonical SMILES: COc1cc(cc(c1OCC(=O)O)C=O)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO7/c1-17-8-3-7(11(15)16)2-6(4-12)10(8)18-5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: OJPOLKGDNZXQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formyl-6-methoxy-4-nitrophenoxy)acetic acid
• IUPAC Traditional name: 2-formyl-6-methoxy-4-nitrophenoxyacetic acid
• Synonyms: (2-formyl-6-methoxy-4-nitrophenoxy)acetic acid

Database IDs

• CAS Number: 25672-31-5
• MDL Number: MFCD05625238

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1336942
• LogD (pH = 7.4): -2.7247193
• Log P: 0.7883731
• Molar Refractivity: 57.9735 cm^3
• Polarizability: 21.775446 Å^3
• Polar Surface Area: 115.97 Å^2