1-N-(2,4-dinitrophenyl)benzene-1,4-diamine

• ChemBase ID: 157012
• Molecular Formular: C12H10N4O4
• Molecular Mass: 274.2322
• Monoisotopic Mass: 274.07020482
• SMILES: c1cc(ccc1N)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2
• InChIKey: JMDHCJDATBJFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2,4-dinitrophenyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-(2,4-dinitrophenyl)benzene-1,4-diamine
• Synonyms: N-(2,4-Dinitrophenyl)-p-phenylenediamine; N-(2,4-Dinitrophenyl)-1,4-phenylenediamine; Disperse Yellow 9; N-(2,4-二硝基苯基)-1,4-苯亚二胺; N-(2,4-二硝基苯基)对苯二胺; 分散黄 9

Database IDs

• CAS Number: 6373-73-5
• EC Number: 228-919-4
• MDL Number: MFCD00007851
• PubChem SID: 24864003; 162251149; 24852724
• PubChem CID: 4267574
• Color Index Number: 10375

CALCULATED PROPERTIES

• Acid pKa: 16.408985
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.691832
• LogD (pH = 7.4): 3.7632225
• Log P: 3.764214
• Molar Refractivity: 73.894 cm^3
• Polarizability: 26.010237 Å^3
• Polar Surface Area: 129.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-190 °C(lit.)
• Absorption Wavelength: λmax 359 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC)
• Grade: analytical standard
• Compostion: Dye content, 85%
• Linear Formula: (O2N)2C6H3NHC6H4NH2