Introduction：Basic information about Ethyl p-toluenesulfonate CAS 80-40-0, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Ethyl p-toluenesulfonate Basic information
| Product Name: | Ethyl p-toluenesulfonate |
| Synonyms: | 4-methyl-benzenesulfonicaciethylester;Benzenesulfonicacid,4-methyl-,ethylester;Ethyl 4-methylbenzenesulfonate;Ethyl ester of p-Toluenesulfonic acid;Ethyl para-toluenesulfonate;Ethyl p-TS;Ethyl toluene-4-sulfonate;Ethylester kyseliny p-toluensulfonove |
| CAS: | 80-40-0 |
| MF: | C9H12O3S |
| MW: | 200.25 |
| EINECS: | 201-276-7 |
| Product Categories: | Sulphur Derivatives;Organic Building Blocks;Sulfur Compounds;Tosylates;bc0001 |
| Mol File: | 80-40-0.mol |
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Ethyl p-toluenesulfonate Chemical Properties
| Melting point | 29-33 °C(lit.) |
| Boiling point | 158-162 °C10 mm Hg(lit.) |
| density | 1.174 g/mL at 25 °C(lit.) |
| vapor pressure | 0.6 hPa (14 °C) |
| refractive index | n20/D 1.511(lit.) |
| Fp | 316 °F |
| storage temp. | 2-8°C |
| solubility | 1.24g/l |
| form | Liquid After Melting |
| color | Clear colorless to pale brown |
| Water Solubility | Insoluble |
| Sensitive | Moisture Sensitive |
| Merck | 14,3858 |
| BRN | 611213 |
| InChI | 1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 |
| InChIKey | VRZVPALEJCLXPR-UHFFFAOYSA-N |
| SMILES | CCOS(=O)(=O)c1ccc(C)cc1 |
| CAS DataBase Reference | 80-40-0(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzenesulfonic acid, 4-methyl-, ethyl ester(80-40-0) |
| EPA Substance Registry System | Benzenesulfonic acid, 4-methyl-, ethyl ester (80-40-0) |
Safety Information
| Hazard Codes | Xi,Xn |
| Risk Statements | 36/37/38-40-22 |
| Safety Statements | 26-45-36/37/39 |
| RIDADR | UN2811 |
| WGK Germany | 3 |
| RTECS | XT6825000 |
| F | 21 |
| Autoignition Temperature | 500 °C |
| TSCA | TSCA listed |
| HazardClass | 6.1 |
| PackingGroup | III |
| HS Code | 29041000 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazardous Substances Data | 80-40-0(Hazardous Substances Data) |
Ethyl p-toluenesulfonate Usage And Synthesis
| Chemical Properties | Clear colorless to brownish liquid after melting |
| Uses | Ethyl p-toluenesulfonate can be used in the manufacture of organic synthesis, and also can be used as intermediate of methylation reagent and sensitive material. It also is flexibilizer of cellulose acetate. |
| Uses | For ethylation. |
| Uses | Ethyl p-toluenesulfonate was used to develop an extraction method for methyl and ethyl esters of various sulfonic acids in active pharmaceutical ingredients using solid-phase micro extraction coupled to GC/MS in the selected ion monitoring mode. It was used in a study to develop a fast and accurate method for determination of residues of some common alkylating agents employed in drug synthesis by in situ derivatization-headspace-gas chromatography-mass spectrometry. |
| Synthesis Reference(s) | Chemical and Pharmaceutical Bulletin, 34, p. 2710, 1986 DOI: 10.1248/cpb.34.2710
The Journal of Organic Chemistry, 39, p. 3454, 1974 DOI: 10.1021/jo00937a050 |
| reaction suitability | reagent type: reductant |
| Safety Profile | Moderately toxic by subcutaneous and intraperitoneal routes. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. Combustible when exposed to heat or flame; can react with oxidzing materials. To fight fire, use CO2, dry chemical. When heated to decomposition it emits hlghly toxic fumes of SOx. See also SULFONATES and ESTERS. |
Ethyl p-toluenesulfonate Preparation Products And Raw materials
| Raw materials | Tosyl chloride |
| Preparation Products | ethyl salicylate-->Ethylthiocyanate-->3-Fluorophenetole-->5-CHLORO-3-ETHYL-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULFONATE-->N-ETHYL-3-ETHYL PIPERIDINECARBOXYLATE |
