ethyl 4-hydroxy-2-nitrobenzoate

• ChemBase ID: 294484
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O=C(OCC)c1ccc(O)cc1[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1[N+](=O)[O-])O
• InChI: InChI=1S/C9H9NO5/c1-2-15-9(12)7-4-3-6(11)5-8(7)10(13)14/h3-5,11H,2H2,1H3
• InChIKey: GHUFFYRUAHAHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-nitrobenzoate
• IUPAC Traditional name: ethyl 4-hydroxy-2-nitrobenzoate
• Synonyms: Ethyl 4-hydroxy-2-nitrobenzoate

Database IDs

• CAS Number: 104356-27-6
• PubChem SID: 180680015
• PubChem CID: 825962

CALCULATED PROPERTIES

• Acid pKa: 7.1449013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9603053
• LogD (pH = 7.4): 1.5294788
• Log P: 1.9699496
• Molar Refractivity: 51.1333 cm^3
• Polarizability: 19.198702 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%