ethyl 3-hydroxy-2-nitrobenzoate

• ChemBase ID: 277114
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: c1([N+](=O)[O-])c(C(=O)OCC)cccc1O
• Canonical SMILES: [O-][N+](=O)c1c(cccc1O)C(=O)OCC
• InChI: InChI=1S/C9H9NO5/c1-2-15-9(12)6-4-3-5-7(11)8(6)10(13)14/h3-5,11H,2H2,1H3
• InChIKey: JWXWRQIFDGAONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-2-nitrobenzoate
• IUPAC Traditional name: ethyl 3-hydroxy-2-nitrobenzoate
• Synonyms: ethyl 3-hydroxy-2-nitrobenzoate

Database IDs

• MDL Number: MFCD02069076
• PubChem SID: 164333024
• PubChem CID: 827959

CALCULATED PROPERTIES

• Acid pKa: 6.2500863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8996801
• LogD (pH = 7.4): 0.84963995
• Log P: 1.9699496
• Molar Refractivity: 52.1375 cm^3
• Polarizability: 19.201744 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%