4-ethoxy-3-nitrobenzoic acid

• ChemBase ID: 244584
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1OCC)[O-]
• Canonical SMILES: CCOc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: GZHXYRWGRKIXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-nitrobenzoic acid
• IUPAC Traditional name: 4-ethoxy-3-nitrobenzoic acid
• Synonyms: 4-ethoxy-3-nitrobenzoic acid

Database IDs

• CAS Number: 59719-77-6
• MDL Number: MFCD01143607
• PubChem SID: 164300494
• PubChem CID: 679478

CALCULATED PROPERTIES

• Acid pKa: 4.006119
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26634154
• LogD (pH = 7.4): -1.3856002
• Log P: 1.7699496
• Molar Refractivity: 51.8507 cm^3
• Polarizability: 19.030037 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%