4-ethyl-2-nitrophenol

• ChemBase ID: 275513
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [N+](=O)(c1c(ccc(c1)CC)O)[O-]
• Canonical SMILES: CCc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H9NO3/c1-2-6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3
• InChIKey: NKWRRUKHBWTRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-nitrophenol
• IUPAC Traditional name: 4-ethyl-2-nitrophenol
• Synonyms: 4-ethyl-2-nitrophenol

Database IDs

• MDL Number: MFCD16742721
• PubChem SID: 164331423
• PubChem CID: 91901

CALCULATED PROPERTIES

• Acid pKa: 6.758025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5445292
• LogD (pH = 7.4): 1.8529243
• Log P: 2.5676548
• Molar Refractivity: 45.0058 cm^3
• Polarizability: 16.43683 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%