1,1-diphenyl-2-(2,4,6-trinitrophenyl)hydrazine

• ChemBase ID: 107628
• Molecular Formular: C18H13N5O6
• Molecular Mass: 395.32572
• Monoisotopic Mass: 395.08658316
• SMILES: [O-][N+](=O)c1cc(c(NN(c2ccccc2)c2ccccc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1NN(c1ccccc1)c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H13N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,19H
• InChIKey: WCBPJVKVIMMEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenyl-2-(2,4,6-trinitrophenyl)hydrazine
• IUPAC Traditional name: DPPH
• Synonyms: 1,1-Diphenyl-2-picrylhydrazine; 1,1-DIPHENYL-2-PICRYLHYDRAZINE; 1,1-二苯基-2-苦味酰肼

Database IDs

• CAS Number: 1707-75-1
• EC Number: 216-953-2
• MDL Number: MFCD00007229
• Beilstein Number: 770319
• PubChem SID: 162094035; 24856989; 24867041
• PubChem CID: 74358

CALCULATED PROPERTIES

• Acid pKa: 7.9259663
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 5.2862177
• LogD (pH = 7.4): 5.178725
• Log P: 5.3014
• Molar Refractivity: 116.5182 cm^3
• Polarizability: 37.48868 Å^3
• Polar Surface Area: 152.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~174 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (HPLC); 97%
• Grade: purum
• Linear Formula: 2,4,6-(O2N)3C6H2NHN(C6H5)2

DETAILS

MP Biomedicals - 05204400

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 281689

Packaging
1 g in glass bottle