4-(3-formyl-4-nitrophenoxy)butanoic acid

• ChemBase ID: 800981
• Molecular Formular: C11H11NO6
• Molecular Mass: 253.20814
• Monoisotopic Mass: 253.05863708
• SMILES: C(=O)(CCCOc1cc(c(cc1)[N+](=O)[O-])C=O)O
• Canonical SMILES: O=Cc1cc(OCCCC(=O)O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO6/c13-7-8-6-9(3-4-10(8)12(16)17)18-5-1-2-11(14)15/h3-4,6-7H,1-2,5H2,(H,14,15)
• InChIKey: OQKITJICGXCHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-formyl-4-nitrophenoxy)butanoic acid
• IUPAC Traditional name: 4-(3-formyl-4-nitrophenoxy)butanoic acid
• Synonyms: 4-(3-Formyl-4-nitro-phenoxy)-butyric acid

Database IDs

• CAS Number: 94193-36-9

CALCULATED PROPERTIES

• Acid pKa: 3.1566968
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.84614456
• LogD (pH = 7.4): -1.9810354
• Log P: 1.4717183
• Molar Refractivity: 60.9647 cm^3
• Polarizability: 22.829062 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%