Phenylpropiolic acid, (3-Phenylpropynoic acid)
Phenylpropiolic acid
CAS: 637-44-5
Molecular Formula: C9H6O2
Phenylpropiolic acid, (3-Phenylpropynoic acid) - Names and Identifiers
| Name | Phenylpropiolic acid |
| Synonyms | Phenylpropiolic acid phenyl propiolic acid Phenylpropioplic Acid 3-phenylprop-2-ynoate Benzenepropiolic acid 3-phenyl-2-propynoate 3-Phenylpropargylic acid 3-phenylprop-2-ynoic acid PHENYLPROPIOLIC ACID CRYSTALLINE Phenylpropiolic acid, (3-Phenylpropynoic acid) Phenylacetylenecarboxylic acid~3-Phenylpropynoic acid |
| CAS | 637-44-5 |
| EINECS | 211-285-8 |
| InChI | InChI=1/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)/p-1 |
| InChIKey | XNERWVPQCYSMLC-UHFFFAOYSA-N |
Phenylpropiolic acid, (3-Phenylpropynoic acid) - Physico-chemical Properties
| Molecular Formula | C9H6O2 |
| Molar Mass | 146.14 |
| Density | 1.1674 (rough estimate) |
| Melting Point | 135-137 °C (lit.) |
| Boling Point | 225.74°C (rough estimate) |
| Flash Point | 151°C |
| Water Solubility | freely soluble |
| Vapor Presure | 0.000433mmHg at 25°C |
| Appearance | Fine Crystalline Powder |
| Color | White to slightly beige |
| BRN | 742587 |
| pKa | pK1:2.269 (35°C) |
| Storage Condition | 2-8°C |
| Refractive Index | 1.5550 (estimate) |
| MDL | MFCD00004361 |
Phenylpropiolic acid, (3-Phenylpropynoic acid) - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S24/25 - Avoid contact with skin and eyes. |
| WGK Germany | 3 |
| TSCA | Yes |
| HS Code | 29163900 |
| Hazard Class | IRRITANT |
Phenylpropiolic acid, (3-Phenylpropynoic acid) - Reference Information
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Application | phenylpropionic acid is a kind of propionic acid compound. Propionic acid compounds are a class of very important organic intermediates. It is widely used in organic synthesis and is often used to prepare functional materials. In addition, propiolic acid makes it possible to synthesize many heterocyclic compounds such as coumarin, flavone and indole. It is also used for decarboxylation cross-coupling to synthesize alkynyl aromatic hydrocarbons or amino-alkynes. |
| preparation | add phenylacetylene 6mmol and ultra-dry tetrahydrofuran 25-30ml into a ML reaction flask, and then perform vacuum treatment, N2 protection, put the reaction bottle into the ethanol solution at -78 ℃, and then add 6mmol of n-butyl lithium. After 1-1.5h of reaction, insert a carbon dioxide balloon (inserted into the liquid surface), change the carbon dioxide balloon again and react overnight. Thereafter, the reaction flask was taken out and stirred to room temperature at room temperature. 20ml of a saturated ammonium chloride solution was added to the reaction flask, and stirring was continued for 20-30 minutes. After the reaction is finished, first with ether (2 × 20mL) extraction, take water phase with dilute hydrochloric acid adjust pH to about 3, and then with ethyl acetate (2 × 20mL), low pressure spin dry, the product phenylpropiolic acid was obtained. |
| biological activity | phenyl propylene acid is an endogenous metabolite. |
Last Update：2024-04-09 15:16:52
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