2PACz CAS#: 20999-38-6; ChemWhat Code: 1417883
Identification
| Product Name | 2PACz |
| IUPAC Name | 2-carbazol-9-ylethylphosphonic acid |
| Molecular Structure |  |
| CAS Registry Number | 20999-38-6 |
| EINECS Number | |
| MDL Number | |
| Beilstein Registry Number | |
| Synonyms | 2PACz 20999-38-6 (2-(9H-Carbazol-9-yl)ethyl)phosphonic acid 2-carbazol-9-ylethylphosphonic acid [2-(9h-carbazol-9-yl)ethyl]phosphonic acid SCHEMBL25193015 MFCD32661868 2-(carbazol-9-yl)ethylphosphonic acid SB66277 C3663 CS-0373792 F88683 Phosphonic acid, (2-carbazol-9-ylethyl)- (8CI) |
| Molecular Formula | C14H14NO3P |
| Molecular Weight | 275.24 |
| InChI | InChI=1S/C14H14NO3P/c16-19(17,18)10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8H,9-10H2,(H2,16,17,18) |
| InChI Key | KIMPAVBWSFLENS-UHFFFAOYSA-N |
| Isomeric SMILES | C1=CC=C2C(=C1)C3=CC=CC=C3N2CCP(=O)(O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2023/226000 | ORGANIC COMPOUND AND USE THEREOF, PASSIVATION FILM, SOLAR CELL AND ELECTRONIC DEVICE | 2023 |
Physical Data
| Appearance | White to blue powder to crystalline |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) |
| Chemical shifts | 1H |
Route of Synthesis (ROS)
| Conditions | Yield |
| With trimethylsilyl bromide In dichloromethane for 6h; Inert atmosphere; Experimental Procedure 2.2. Synthesis of (2-(9H-carbazol-9-yl)ethyl)phosphonic acid To diethyl(2-(9H-carbazol-9-yl)ethyl)-phosphonate (3.32 g, 10mmol) in dry CH2Cl2 (20mL) trimethylsilylbromide (2.90 mL, 22 mmol) was added under N2. The solutionwas stirred for 6 h before being quenched with MeOH and stirredvigorously. After a further 2 h stirring the solvent was removedunder reduced pressure and water (5 mL) was added. The mixturewas then concentrated under reduced pressure. This step wasrepeated four times to give (2-(9H-carbazol-9-yl)ethyl)phosphonicacid as an off-white solid. The solid was recrystallized with waterto give the white solid (2.91 g, 90.94%). 1H NMR (DMSO, 400 MHz):8.16 (d, 2H, J = 8.0 Hz), 7.56 (d, 2H, J = 12 Hz), 7.48 (t, 2H,J = 8.0 Hz), 7.22 (t, 2H, J = 8.0 Hz), 4.50-4.54 (m, 2H), 2.01-2.09(m, 2H) ppm. 13C NMR: 139.85, 126.32, 122.73, 120.88, 119.42,109.39, 37.83, 28.40 ppm. 31PNMR: 24.05 (s). Anal. Calc. for C14H14NO3P: C, 61.09; H, 5.13; N, 5.09. Found: C, 60.88; H, 5.00; N, 5.20%.IR (KBr, cm1): 3415.3(s), 3048.7(w), 1618.9(vs), 1457.9(s), 1328.3(w), 1256.6(m), 1179.6(s), 1130.2(m), 1028.1(s), 950.4(s), 745.6(s),721.9(s), 616.9(s), 499.6(s). | 90.94% |
| With sodium hydroxide In ethanol at 60℃; Experimental Procedure Dissolve 1g of 2-(9H-carbazole-9-ethyl)phosphonic acid diethyl ester in 20 mL of ethanol , add 10 mL NaOH saturated solution, react at 60°C for 24 hours, then add hydrochloric acid dropwise to adjust the pH to acidic, remove the solvent by rotary evaporation after the reaction, then dissolve it in dichloromethane, wash with saturated brine, and then anhydrous The crude product was obtained after drying over magnesium sulfate and concentrating to remove most of the solvent. The crude product was subjected to column purification. The mobile phase was a mixture of ethyl acetate and n-hexane with a volume ratio of 1:4. |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under room temperature away from light |
| HS Code | |
| Storage | Under room temperature away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 275.244 |
| logP | 2.308 |
| HBA | 4 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 72.27 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
2PACz CAS#: 20999-38-6, self-Assembled Monolayer (SAM) Forming Agents Making Tin-Based Perovskite Solar Cells Efficient. It can form a uniform thin film on solid surfaces, dispersing solid particles in liquids and preventing their aggregation and it can decrease the surface tension of liquids, aiding in their wetting and penetration into the microscopic pores of material surfaces. the application of (2-(9H-carbazol-9-yl)ethyl)phosphonic acid in the interface layer can enhance product performance and stability, providing a better user experience and prolonged service life. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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