2,4-dinitro-1-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 100824
• Molecular Formular: C8H5F3N2O5
• Molecular Mass: 266.1309096
• Monoisotopic Mass: 266.01505593
• SMILES: [N+](=O)(c1cc(c(cc1)OCC(F)(F)F)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5F3N2O5/c9-8(10,11)4-18-7-2-1-5(12(14)15)3-6(7)13(16)17/h1-3H,4H2
• InChIKey: RCEGERQWXLNNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-1-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 2,4-dinitro-1-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1,3-Dinitro-4-(2,2,2-trifluoroethoxy)benzene

Database IDs

• MDL Number: MFCD08458155
• PubChem SID: 162087425
• PubChem CID: 15697841

CALCULATED PROPERTIES

• Acid pKa: 19.584444
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.650639
• LogD (pH = 7.4): 2.650639
• Log P: 2.650639
• Molar Refractivity: 52.6207 cm^3
• Polarizability: 18.4018 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic