2-(2,4-dinitrophenoxy)ethan-1-ol

• ChemBase ID: 91801
• Molecular Formular: C8H8N2O6
• Molecular Mass: 228.15892
• Monoisotopic Mass: 228.03823599
• SMILES: O(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO
• Canonical SMILES: OCCOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O6/c11-3-4-16-8-2-1-6(9(12)13)5-7(8)10(14)15/h1-2,5,11H,3-4H2
• InChIKey: YYTMNJWMYPSLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dinitrophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2,4-dinitrophenoxy)ethanol
• Synonyms: 2-(2,4-Dinitrophenoxy)ethanol

Database IDs

• CAS Number: 2831-60-9
• MDL Number: MFCD00052808
• PubChem SID: 162078499
• PubChem CID: 76070

CALCULATED PROPERTIES

• Acid pKa: 15.102015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.005441
• LogD (pH = 7.4): 1.005441
• Log P: 1.005441
• Molar Refractivity: 53.4629 cm^3
• Polarizability: 19.31329 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant