3-Aminophenylacetylene CAS#: 54060-30-9; ChemWhat Code: 17263
Identification
| Product Name | 3-Aminophenylacetylene |
| IUPAC Name | 3-ethynylaniline |
| Molecular Structure |  |
| CAS Registry Number | 54060-30-9 |
| EINECS Number | 258-944-6 |
| MDL Number | MFCD00014779 |
| Beilstein Registry Number | No data available |
| Synonyms | 3-acetylenephenylamine, 3-Ethynylaniline, 3-ethynylaniline |
| Molecular Formula | C8H7N |
| Molecular Weight | 117.148 |
| InChI | InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2 |
| InChI Key | NNKQLUVBPJEUOR-UHFFFAOYSA-N |
| Canonical SMILES | C#Cc1cccc(c1)N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN109608394 | Nitrogen hetero-aromatic amines for synthesizing the compounds and nitrogen hetero-aromatic amine compound (by machine translation) | 2019 |
| WO2019/117733 | THE USE OF ACETYLENE DERIVATIVES IN RUMINANTS | 2019 |
| CN108440309 | A preparation method of between amino acetylene (by machine translation) | 2018 |
| CN107827908 | A rapamycin three nitrogen azole derivative and its preparation and use (by machine translation) | 2018 |
| CN106518849 | Aminoquin oxazolines and its preparation and use (by machine translation) | 2017 |
Physical Data
| Appearance | Almost colorless to yellow liquid |
| Solubility | Insoluble in water |
| Flash Point | 138 °F |
| Refractive index | 1.614-1.616 |
| Melting Point, °C |
| 27 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 128 – 132 | 5 |
| 68 | 0.39 |
| 122 – 124 | 1.8 |
| 118 – 120 | 20 |
| 78 – 80 | 0.2 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.6186 | 589 | 20 |
| 1.6173 | 589 | 22 |
| Chromatographic data | Original string |
| TLC (Thin layer chromatography) | |
| HPLC (High performance liquid chromatography) | |
| GC (Gas chromatography) | R.T.(s) 2027.8 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 400 |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 100 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 100 |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| 1H | benzene-d6 | ||
| Chemical shifts | 1H | CDCl3 | |
| Chemical shifts | 13C | CDCl3 | |
| NMR |
| Description (IR Spectroscopy) | Original Text (IR Spectroscopy) |
| in KBr | IR (cm-1, KBr): 3443 s, 3362 s, 3287 s, 3047 m, 2107 m, 1622 s, 1530 m, 1488 s, 1446 s, 1316 s, 1285 s, 1156 s, 995 s, 932 s, 867 s, 788 s, 689 s, 533 s, 460 s |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum | |
| Molecular peak |
| Description (UV/VIS Spectroscopy) |
| Spectrum |
| Description (Other Spectroscopic Methods) |
| ESCA |
Route of Synthesis (ROS)
| Conditions | Yield |
| With silver hexafluoroantimonate In methanol; water at 120℃; for 24h; Sealed tube; | 97% |
| With C22H20AuN3O2P(1+)*CF3O3S(1-); water; silver trifluoromethanesulfonate; acetic acid at 100℃; for 10h; | 91% |
| With water at 200℃; for 0.333333h; microwave irradiation; | 90% |
| With chloro(1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene)gold(I) In methanol; water at 110℃; for 6h; Schlenk technique; regioselective reaction; | 90% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Warning |
| GHS Hazard Statements | H226 (82.35%): Flammable liquid and vapor [Warning Flammable liquids] H315 (98.04%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98.04%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (86.27%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 3; Packaging Group: III; UN Number: 1993C |
| Under the room temperature and away from light | |
| HS Code | 292149 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 117.15 |
| logP | 1.703 |
| HBA | 1 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 26.02 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 3-Aminophenylacetylene CAS#: 54060-30-9 is used as Pharmaceuticals |
| 3-Aminophenylacetylene CAS#: 54060-30-9 is used as raw material for anticancer drugs |
| 3-Aminophenylacetylene CAS#: 54060-30-9 is used as crosslinking agent |
| Adhesive |
| synthetic intermediate for nonlinear optical materials |
| luminescent material |
| light responsive devices |
| synthetic intermediate for thermosetting resins |
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| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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