3-Nitrophthalonitrile CAS#: 51762-67-5; ChemWhat Code: 22943
Identification
| Product Name | 3-Nitrophthalonitrile |
| IUPAC Name | 3-nitrobenzene-1,2-dicarbonitrile |
| Molecular Structure |  |
| CAS Registry Number | 51762-67-5 |
| EINECS Number | 610-727-0 |
| MDL Number | MFCD00191558 |
| Beilstein Registry Number | 2263686 |
| Synonyms | 3-nitrobenzene-1,2-dicarbonitrile3-nitrophthalonitrile |
| Molecular Formula | C8H3N3O2 |
| Molecular Weight | 173.128 |
| InChI | InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H |
| InChI Key | UZJZIZFCQFZDHP-UHFFFAOYSA-N |
| Canonical SMILES | c1cc(c(c(c1)[N+](=O)[O-])C#N)C#N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| EP3498694 | NEW BENZAMIDE DERIVATIVES AS PPAR-GAMMA MODULATORS | 2019 |
| WO2019/126730 | CHROMENOPYRIDINE DERIVATIVES AS PHOSPHATIDYLINOSITOL PHOSPHATE KINASE INHIBITORS | 2019 |
| US2018/230157 | PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES | 2018 |
| WO2018/169373 | PYRROLOTRIAZINE DERIVATIVES AS KINASE INHIBITOR | 2018 |
| WO2018/203194 | DIAZABICYCLOOCTANE DERIVATIVES COMPRISING A QUATERNERY AMMONIUM GROUP FOR USE AS ANTIBACTERIAL AGENTS | 2018 |
Physical Data
| Appearance | Off-white powder |
| Solubility | Soluble in methanol. Insoluble in water. |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 165 – 166 | |
| 160 | ethanol |
| 160 – 162 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) |
| Chemical shifts | 1H | |
| Chemical shifts | 13C | CDCl3 |
| Spectrum | 1H | dimethylsulfoxide-d6 |
| Spin-spin coupling constants | dimethylsulfoxide-d6 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | neat (no solvent) | 3132 – 748 cm**(-1) |
| Bands | KBr |
| Description (Mass Spectrometry) |
| spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With lithium hydroxide monohydrate In dimethyl sulfoxide at 25℃; for 12h; | 88% |
| With lithium hydrochloride monohydrate In dimethyl sulfoxide at 20℃; for 26h; | 86% |
| With lithium hydroxide In dimethyl sulfoxide at 20℃; for 48h; | 78% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 173.131 |
| logP | 1.36 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 93.4 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| This product is a key intermediate for the synthesis of nitrophthalocyanine, nitrometallic phthalocyanine or other phthalocyanine derivatives. |
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