1-N-(4-aminophenyl)benzene-1,4-diamine; sulfuric acid

• ChemBase ID: 108894
• Molecular Formular: C12H15N3O4S
• Molecular Mass: 297.3302
• Monoisotopic Mass: 297.07832698
• SMILES: OS(=O)(=O)O.Nc1ccc(Nc2ccc(N)cc2)cc1
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc(cc1)Nc1ccc(cc1)N
• InChI: InChI=1S/C12H13N3.H2O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-5(2,3)4/h1-8,15H,13-14H2;(H2,1,2,3,4)
• InChIKey: OOZQLPDAELLDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-aminophenyl)benzene-1,4-diamine; sulfuric acid
• IUPAC Traditional name: 1-N-(4-aminophenyl)benzene-1,4-diamine; sulfuric acid
• Synonyms: 4,4'-DIAMINODIPHENYLAMINE SULFATE TECHNICAL GRADE; N1-(4-Aminophenyl)-1,4-benzenediamine Sulfate Hydrate; p,p'-Diaminodiphenylamine Sulfate Hydrate; N-(4-Aminophenyl)-1,4-benzenediamine Sulfate Hydrate; 4,4'-Diaminodiphenylamine Sulfate Hydrate; 4,4′-Iminodianiline sulfate salt; 4,4′-Diaminodiphenylamine sulfate salt; 4,4′-亚胺双苯胺 硫酸盐; 4,4′-二氨基二苯胺 硫酸盐

Database IDs

• CAS Number: 6369-04-6; 53760-27-3
• EC Number: 228-864-6; 258-748-0
• MDL Number: MFCD00013113
• Beilstein Number: 3922166
• PubChem SID: 162094638; 24893499
• PubChem CID: 104599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3083235
• LogD (pH = 7.4): 1.7469602
• Log P: 1.7553197
• Molar Refractivity: 63.945 cm^3
• Polarizability: 23.360455 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: >200°C (dec.); 300 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 85%
• Grade: TECHNICAL; technical grade
• Linear Formula: (H2NC6H4)2NH·H2SO4

DETAILS

MP Biomedicals - 05209135

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - D416300

A compound used in anti-corrosive coating material for the prevention of corrosion in metals.

REFERENCES

• Weng, C. et al.: Chem. Mat., 22, 2075 (2011)