(2-ethoxy-5-nitrophenyl)methanol

• ChemBase ID: 261518
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: [N+](=O)(c1cc(c(cc1)OCC)CO)[O-]
• Canonical SMILES: CCOc1ccc(cc1CO)[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO4/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-5,11H,2,6H2,1H3
• InChIKey: JOOFPLFFIISCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-nitrophenyl)methanol
• IUPAC Traditional name: (2-ethoxy-5-nitrophenyl)methanol
• Synonyms: (2-ethoxy-5-nitrophenyl)methanol

Database IDs

• MDL Number: MFCD08460626
• PubChem SID: 164317428
• PubChem CID: 28963811

CALCULATED PROPERTIES

• Acid pKa: 14.317975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.345017
• LogD (pH = 7.4): 1.3450168
• Log P: 1.345017
• Molar Refractivity: 51.4104 cm^3
• Polarizability: 19.066874 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%