4,4′-AZODIANILINE CAS#: 538-41-0; ChemWhat Code: 69558
Identification
| Product Name | 4,4′-AZODIANILINE |
| IUPAC Name | 4-[(4-aminophenyl)diazenyl]aniline |
| Molecular Structure |  |
| CAS Registry Number | 462-08-8 |
| EINECS Number | 208-690-7 |
| MDL Number | MFCD00041892 |
| Beilstein Registry Number | No data available |
| Synonyms | 4,4′-Diaminoazobenzene4,4′-dinitroazobenzene4-[2-(4-aminophenyl)diazen-1-yl]aniline |
| Molecular Formula | C12H12N4 |
| Molecular Weight | 212.25 |
| InChI | InChI=1S/C12H12N4/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2/b16-15+ |
| InChI Key | KQIKKETXZQDHGE-FOCLMDBBSA-N |
| Canonical SMILES | c1cc(ccc1N)/N=N/c2ccc(cc2)N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2019/234567 | PHOTOCHROMIC COMPOUNDS FOR USE IN THE TREATMENT OF EYE DISORDERS | 2019 |
| US2015/158811 | PHOTOREACTIVE SYNTHETIC REGULATOR OF PROTEIN FUNCTION AND METHODS OF USE THEREOF | 2015 |
Physical Data
| Appearance | Yellow powder or brown powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 244 | |
| 211 – 214 | |
| 248.7 | ethanol |
| 254 – 254.5 | benzene, ethanol |
| 242 – 244 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 13C | chloroform-d1 | 100 |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 500 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands, Spectrum | ||
| Bands, Spectrum | ||
| Bands | potassium bromide | |
| Spectrum | ||
| Bands | CHCl3 | 3500 – 1149 cm**(-1) |
| IR |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| electron impact (EI), spectrum |
| spectrum, electron impact (EI) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Spectrum | dimethylsulfoxide |
| UV two-photon absorption | |
| Absorption cross-section | |
| UV/VIS | |
| Absorption maxima | |
| Spectrum | ethanol |
| Spectrum | aq. ethanol (50percent) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodiumsulfide nonahydrate In ethanol at 80℃; for 20h; | 99% |
| With sodiumsulfide nonahydrate In methanol; water at 85℃; for 3h; | 90% |
| With sodiumsulfide nonahydrate In methanol; water at 85℃; for 4h; | 87% |
| With ammonium sulfide; ethanol |
Safety and Hazards
| Pictogram(s) |    |
| Signal | Danger |
| GHS Hazard Statements | H301 (72.73%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (27.27%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (27.27%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (27.27%): Harmful if inhaled [Warning Acute toxicity, inhalation] H341 (18.18%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P203, P261, P264, P270, P271, P280, P281, P301+P316, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 212.254 |
| logP | 2.506 |
| HBA | 4 |
| HBD | 21 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 76.76 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4,4′-AZODIANILINE CAS#: 538-41-0 used as a catalyst for batteries, solar panels, electronic products |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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