2,4-dinitro-N-phenylaniline

• ChemBase ID: 108016
• Molecular Formular: C12H9N3O4
• Molecular Mass: 259.21756
• Monoisotopic Mass: 259.05930578
• SMILES: [O-][N+](=O)c1ccc(Nc2ccccc2)c(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Nc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H
• InChIKey: RHTVQEPJVKUMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-N-phenylaniline
• IUPAC Traditional name: 2,4-dinitro-N-phenylaniline
• Synonyms: 2,4-Dinitro-N-phenylaniline; 2,4-Dinitro-N-phenylaniline; 2,4-Dinitrodiphenylamine; 2,4-DINITRODIPHENYLAMINE; 2,4-二硝基-N-苯基苯胺; 2,4-二硝基二苯胺

Database IDs

• CAS Number: 961-68-2
• EC Number: 213-508-4
• MDL Number: MFCD00007223
• Beilstein Number: 8588595
• PubChem SID: 162095063; 24847354
• PubChem CID: 13748

CALCULATED PROPERTIES

• Acid pKa: 14.51376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.59314
• LogD (pH = 7.4): 4.59314
• Log P: 4.59314
• Molar Refractivity: 67.1852 cm^3
• Polarizability: 24.847412 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161 °C(lit.)

Safety Information

• RTECS: JJ8825000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: (O2N)2C6H3NHC6H5

DETAILS

MP Biomedicals - 05205756

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 117994

Packaging
100 g in poly bottle
25 g in glass bottle