3-ETHOXYACRYLIC ACID CAS#: 6192-01-4; 凯望编码 (ChemWhat Code): 907618
Identification
| 英文名 | 3-ETHOXYACRYLIC ACID |
| IUPAC Name | (E)-3-ethoxyprop-2-enoic acid |
| 分子结构 |  |
| CAS编号 | 6192-01-4 |
| MDL Number | MFCD01566841 |
| 别名 | (E)-3-Ethoxyacrylic acid 695-656-3 3-Ethoxyacrylic acid 6192-01-4 14674-80-7 3-ethoxyprop-2-enoic acid 2-Propenoic acid, 3-ethoxy-, (2E)- 3-Ethyoxyacrylic acid (E)-3-ethoxyprop-2-enoic acid (2E)-3-ethoxyprop-2-enoic acid 3-Ethoxy-2-propenoic acid 3-Ethoxyacrylicacid MFCD01566841 (2E)-3-Ethoxyacrylic acid NSC364201 (E)-3-ethoxy-acrylic acid 3-ethoxyacrylic acid, AldrichCPR BCP05609 AKOS006228816 CS-W019195 NSC-364201 AS-11132 AS-57294 CS-0166780 EN300-125926 EN300-307457 |
| 分子式 | C5H8O3 |
| 分子量 | 116.11 |
| InChI | InChI=1S/C5H8O3/c1-2-8-4-3-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+ |
| InChI Key | SYMAGJYJMLUEQE-ONEGZZNKSA-N |
| SMILES | CCO/C=C/C(=O)O |
Physical Data
| Appearance | Light yellow flaky solid |
| Melting Point, °C | Solvent (Melting Point) |
| 107 – 109 | |
| 107 – 108 | diethyl ether |
| 106 – 108 | petroleum ether |
| 109 | H2O |
| 110.5 | H2O |
| 110 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 87 | 5 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.11 | 4 | 20 |
| 1.24 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | |
| Spin-spin coupling constants | dimethylsulfoxide-d6 | ||
| Chemical shifts | 1H | CDCl3 | |
| Spin-spin coupling constants | CDCl3 |
| 3-ETHOXYACRYLIC ACID CAS#: 6192-01-4 NMR |  |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | KBr |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Spectrum | ethanol |
Route of Synthesis (ROS)
| Conditions | Yield |
| With oxalyl dichloride Yield given; | |
| With oxalyl dichloride In dichloromethane at 0 – 20℃; Inert atmosphere; Experimental Procedure Example 6Preparation process of compound 25:S1.Preparation of (E)-3-ethoxy-N-(2-hydroxy-4-methylphenyl)acrylamide (LQM-01)Weigh 9.43 g of 3-ethoxyacrylic acid (81.20 mmol, 1.0 eq)In a dry 250 mL round bottom flask, protected by a nitrogen atmosphere,Add 100 mL of anhydrous DCM; then,60.90 mL of oxalyl chloride (121.80 mmol, 1.5 eq, 2.0 M in DCM) was slowly added dropwise at 0 °C.Stirring at room temperature overnight;Evaporating the solvent under reduced pressure to give an acid chloride compound;Another 10 g of 2-amino-5-methylphenol (81.20 mmol, 1.0 eq)In a dry 500mL two-necked bottle, protected by a nitrogen atmosphere,150 mL of dry DCM was added.Add 100 mL of anhydrous DCM to the acid chloride compound,Transfer the acid chloride compound to the reaction at 0 ° C,Finally, 13.07 mL of anhydrous pyridine (162.40 mmol, 2.0 eq) was added.The reaction was stirred at room temperature overnight. After TLC tracks the reaction,Pour the reaction solution into 250 mL of ice water.It was extracted with DCM (250 mL x 2) and the obtained organic phase was combined twice.5% HCl solution (250 mL × 2),The organic phase was washed with saturated NaHCO3 (250 mL×2) and saturated NaCI (250 mL×2)Filtered, and evaporated to dryness under reduced pressure.A tan solid was obtained.After dissolution with a small amount of DCM, petroleum ether was recrystallized and allowed to stand overnight.Filtered, the filter cake is washed thoroughly with petroleum ether.Obtained 10.97 g of a yellow solid;Yield: 61.0%, yellow solid. | |
| With thionyl chloride |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
| Precautionary Statement Codes | P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Shelf Life | 1 year |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 116.117 |
| logP | 0.619 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 46.53 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
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认证生产商 | |
| Caming Pharmaceutical Limited | http://www.caming.com/ |
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| Watson International Limited | 访问Watson官网 |
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