2-(2-amino-4,6-dinitrophenyl)ethan-1-ol

• ChemBase ID: 76697
• Molecular Formular: C8H9N3O5
• Molecular Mass: 227.17416
• Monoisotopic Mass: 227.0542204
• SMILES: [N+](=O)(c1cc(cc(c1CCO)N)[N+](=O)[O-])[O-]
• Canonical SMILES: OCCc1c(N)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O5/c9-7-3-5(10(13)14)4-8(11(15)16)6(7)1-2-12/h3-4,12H,1-2,9H2
• InChIKey: WOQFNZMZQCITII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dinitrophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-amino-4,6-dinitrophenyl)ethanol
• Synonyms: 2-Amino-4,6-dinitrophenethyl alcohol; 2-(2-Amino-4,6-dinitrophenyl)ethan-1-ol; 3,5-Dinitro-2-(2-hydroxyethyl)aniline

Database IDs

• MDL Number: MFCD02110030
• PubChem SID: 162041601
• PubChem CID: 4395373

CALCULATED PROPERTIES

• Acid pKa: 15.605256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5455982
• LogD (pH = 7.4): 0.54559964
• Log P: 0.5455997
• Molar Refractivity: 56.9787 cm^3
• Polarizability: 19.657885 Å^3
• Polar Surface Area: 137.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant