Benzeneacetonitrile, 2-methyl-α-[2-[[(propylsulfonyl)oxy]imino]-3(2H)-thienylidene]- CAS 852246-55-0; 凯望编码 (ChemWhat Code): 1415150
Identification
| 英文名 | WI-PAG31704 |
| IUPAC Name | [[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate |
| 分子结构 |  |
| CAS编号 | 852246-55-0 |
| 别名 | 852246-55-0 Benzeneacetonitrile, 2-methyl-.alpha.-[2-[[(propylsulfonyl)oxy]imino]-3(2H)-thienylidene]- Benzeneacetonitrile,2-methyl-alpha-[2-[[(propylsulfonyl)oxy]imino]-3(2H)-thienylidene]- DTXSID60889217 [[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate |
| 分子式 | C16H16N2O3S2 |
| 分子量 | 348.4 |
| InChI | InChI=1S/C16H16N2O3S2/c1-3-10-23(19,20)21-18-16-14(8-9-22-16)15(11-17)13-7-5-4-6-12(13)2/h4-9H,3,10H2,1-2H3 |
| InChI Key | PYKXYIPEUCVBIB-UHFFFAOYSA-N |
| Isomeric SMILES | CCCS(=O)(=O)ON=C1C(=C(C#N)C2=CC=CC=C2C)C=CS1 |
Physical Data
| Appearance | Yellow powder |
| Purity | 99.80%min |
| Water | ≤0.05% |
| Metal ion（ppb） | AI : ≤100 CA : ≤200 CR : ≤200 CU : ≤100 FE : ≤200 K : ≤100 MG ：≤100 MN ：≤100 NA ：≤200 |
Spectra
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Spectrum | acetonitrile |
Route of Synthesis (ROS)
No data available
Safety and Hazards
No data available
Other Data
| Transportation | Store at room temperature for long time; sealed and away from light |
| HS Code | |
| Storage | Store at room temperature for long time; sealed and away from light |
| Shelf Life | 1 year |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 348.447 |
| logP | 3.36 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 113.2 |
| Rotatable Bond (RotB) | 5 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Benzeneacetonitrile, 2-methyl-α-[2-[[(propylsulfonyl)oxy]imino]-3(2H)-thienylidene]- can be used in OLED and other electronic fields. And it is added to photoresists to increase their sensitivity to ultraviolet (UV) light. When the resist is exposed to UV light, PAG 103 generates acid, initiating chemical reactions within the photoresist. Under UV light exposure, PAG 103 produces acid. This acid acts as a catalyst within the photoresist, promoting reactions such as crosslinking, polymerization, or degradation. Under UV light exposure, PAG 103 produces acid. This acid acts as a catalyst within the photoresist, promoting reactions such as crosslinking, polymerization, or degradation. |
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