1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 42016
• Molecular Formular: C11H11F3N4O4
• Molecular Mass: 320.2246496
• Monoisotopic Mass: 320.07323951
• SMILES: c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N1CCNCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N1CCNCC1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C11H11F3N4O4/c12-11(13,14)7-5-8(17(19)20)10(9(6-7)18(21)22)16-3-1-15-2-4-16/h5-6,15H,1-4H2
• InChIKey: ADMOXSJPOKMGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]-piperazine; 1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]piperazine 97%; 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine

Database IDs

• CAS Number: 36317-84-7
• MDL Number: MFCD00052948
• PubChem SID: 162046779
• PubChem CID: 2774294

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.57778746
• LogD (pH = 7.4): 1.0537524
• Log P: 2.303178
• Molar Refractivity: 71.8651 cm^3
• Polarizability: 24.916265 Å^3
• Polar Surface Area: 106.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%