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

• ChemBase ID: 95535
• Molecular Formular: C7H5F3N4O4
• Molecular Mass: 266.1342096
• Monoisotopic Mass: 266.02628932
• SMILES: [N+](=O)(c1cc(cc(c1NN)[N+](=O)[O-])C(F)(F)F)[O-]
• Canonical SMILES: NNc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F3N4O4/c8-7(9,10)3-1-4(13(15)16)6(12-11)5(2-3)14(17)18/h1-2,12H,11H2
• InChIKey: ONKIRGVIGHJYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2002-68-8
• MDL Number: MFCD00047814
• PubChem SID: 162082184
• PubChem CID: 3755830

CALCULATED PROPERTIES

• Acid pKa: 3.6566503
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2456472
• LogD (pH = 7.4): 2.25159
• Log P: 2.7727053
• Molar Refractivity: 56.3878 cm^3
• Polarizability: 18.427013 Å^3
• Polar Surface Area: 129.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.574

Product Information

• Purity: 95%