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| CAS No.: | 62-50-0 |
|---|---|
| Name: | Ethyl methanesulfonate |
| Article Data: | 38 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H8O3S |
| Molecular Weight: | 124.161 |
| Synonyms: | EMS;Ethylmesylate;O-Ethylmethylsulfonate;Ethyl methanesulphonate;NSC 26805;Methanesulphonic acid ethyl ester;Methylsulfonic acid, ethyl ester;CCRIS 299; |
| EINECS: | 200-536-7 |
| Density: | 1.177 g/cm3 |
| Melting Point: | < 25 °C |
| Boiling Point: | 214.4 °C at 760 mmHg |
| Flash Point: | 83.5 °C |
| Solubility: | Soluble in ether, ethanol, chloroform, slightly soluble in water |
| Appearance: | Clear colorless oily liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 46-22-40 |
| Safety: | 53-23-36/37/39-45 |
| Transport Information: | UN 3082 9/PG 3 |
| PSA: | 51.75000 |
| LogP: | 1.06330 |
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| Conditions | Yield |
|---|---|
| In dichloromethane for 0.5h; Ambient temperature; | 92% |
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methanesulfonic acid
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A
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B
- 62-50-0
Ethyl methanesulfonate
| Conditions | Yield |
|---|---|
| In pentane for 0.25h; | A n/a B 89% |
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine In dichloromethane at 20℃; Cooling with ice; | 81% |
| With pyridine; diethyl ether at -30℃; | |
| With triethylamine In benzene |
| Conditions | Yield |
|---|---|
| for 14h; Ambient temperature; | 80% |
- 1825-62-3
ethyl trimethylsilyl ether
- 558-25-8
methyl fluorosulfonate
A
- 420-56-4
trimethylsilyl fluoride
B
- 62-50-0
Ethyl methanesulfonate
| Conditions | Yield |
|---|---|
| With tin(IV) chloride at 80 - 100℃; | A n/a B 72% |
| Conditions | Yield |
|---|---|
| In dichloromethane at 0 - 20℃; for 1h; Inert atmosphere; | 70% |
| Conditions | Yield |
|---|---|
| In toluene for 8h; Heating; | 40% |
| Conditions | Yield |
|---|---|
| With boron trifluoride at 25 - 80℃; under 44130.5 Torr; |
| Conditions | Yield |
|---|---|
| With ethanol at -10℃; |
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Consensus Reports
Specification
The Ethyl methanesulfonate with CAS registry number of 62-50-0 is also known as Methanesulphonic acid ethyl ester. The IUPAC name and product name are the same. Its EINECS registry number is 200-536-7. In addition, the formula is C3H8O3S and the molecular weight is 124.15. This chemical is a clear colorless oily liquid that at low levels cause damage to health. It is soluble in ether, ethanol, chloroform, slightly soluble in water and should be sealed in cool, dry place. What's more, this chemical can be used as bacteria mutagen and also is used for organic synthesis and cancer research.
Physical properties about Ethyl methanesulfonate are: (1)ACD/LogP: -0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.82; (8)ACD/KOC (pH 7.4): 22.82; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.416; (13)Molar Refractivity: 26.48 cm3; (14)Molar Volume: 105.4 cm3; (15)Surface Tension: 33.8 dyne/cm; (16)Density: 1.177 g/cm3; (17)Flash Point: 83.5 °C; (18)Enthalpy of Vaporization: 43.24 kJ/mol; (19)Boiling Point: 214.4 °C at 760 mmHg; (20)Vapour Pressure: 0.228 mmHg at 25 °C.
Preparation of Ethyl methanesulfonate: it is prepared by reaction of 1,1,1-triethoxy-ethane with methanesulfonic acid. The reaction needs solvent CH2Cl2 with other condition of ambient temperature for 30 minutes. The yield is about 92%.
Uses of Ethyl methanesulfonate: it is used to produce 4-bromo-1-ethylpiperidine by reaction with 4-bromo-piperidine. The reaction occurs with reagent Et3N and solvent benzene with other condition of heating for 48 hours. The yield is about 61%.
When you are using this chemical, please be cautious about it. As a chemical, it is harmful if swallowed and may cause heritable genetic damage. However, there is limited evidence of a carcinogenic effect. During using it, wear suitable protective clothing, gloves and eye/face protection. Do not breathe gas/fumes/vapour/spray and obtain special instructions before use. In case of accident or if you feel unwell seek medical advice immediately
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOS(=O)(=O)C
2. InChI: InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3
3. InChIKey: PLUBXMRUUVWRLT-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 435mg/kg (435mg/kg) | Chemico-Biological Interactions. Vol. 3, Pg. 117, 1971. | |
| mouse | LD50 | oral | 470mg/kg (470mg/kg) | Mutation Research. Vol. 223, Pg. 373, 1989. | |
| rat | LD50 | intraperitoneal | 350mg/kg (350mg/kg) | Chemical and Pharmaceutical Bulletin. Vol. 8, Pg. 807, 1960. |