2-[(2-hydroxyethyl)amino]-4,6-dinitrophenol

• ChemBase ID: 291675
• Molecular Formular: C8H9N3O6
• Molecular Mass: 243.17356
• Monoisotopic Mass: 243.04913502
• SMILES: Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1NCCO
• Canonical SMILES: OCCNc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O6/c12-2-1-9-6-3-5(10(14)15)4-7(8(6)13)11(16)17/h3-4,9,12-13H,1-2H2
• InChIKey: OABRBVCUJIJMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]-4,6-dinitrophenol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)amino]-4,6-dinitrophenol
• Synonyms: 2-((2-Hydroxyethyl)amino)-4,6-dinitrophenol

Database IDs

• CAS Number: 99610-72-7
• MDL Number: MFCD10565600
• PubChem SID: 180677206
• PubChem CID: 5463814

CALCULATED PROPERTIES

• Acid pKa: 5.1970053
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.1367384
• LogD (pH = 7.4): -1.4676422
• Log P: 0.33232498
• Molar Refractivity: 57.166 cm^3
• Polarizability: 20.428001 Å^3
• Polar Surface Area: 138.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%