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| CAS No.: | 66-27-3 |
|---|---|
| Name: | Methanesulfonic acid,methyl ester |
| Article Data: | 51 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C2H6O3S |
| Molecular Weight: | 110.134 |
| Synonyms: | MMS;Methylmethanesulfonate;Methyl methanesulphonate;Methanesulphonic acid methyl ester;NSC 50256;Methylester kyseliny methansulfonove; |
| EINECS: | 200-625-0 |
| Density: | 1.238 g/cm3 |
| Melting Point: | 20 °C |
| Boiling Point: | 202.072 °C at 760 mmHg |
| Flash Point: | 76.011 °C |
| Solubility: | soluble in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 T
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| Risk Codes: | 45-22-36/37/38-68 |
| Safety: | 53-26-45-36/37/39 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 51.75000 |
| LogP: | 0.67320 |
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NTP 10th Report on Carcinogens. IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1974,p. 253.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
The Methanesulfonic acid,methyl ester, with the CAS registry number 66-27-3, is also known as Methylester kyseliny methansulfonove. Its EINECS number is 200-625-0. This chemical's molecular formula is C2H6O3S and molecular weight is 110.13. What's more, its systematic name is methyl methanesulfonate. Its classification codes are: (1)Agricultural Chemical; (2)Alkylating Agents; (3)Antineoplastic Agents; (4)Antineoplastic agents, alkylating; (5)Drug / Therapeutic Agent; (6)Insect attractant, repellent and chemosterilant; (7)Mutagens; (8)Mutation data; (9)Noxae; (10)Reproductive Effect; (11)Tumor data. It is used as an alkylating agent in cancer therapy that may also act as a mutagen by interfering with and causing damage to DNA. It should be sealed and stored in a cool and dry place.
Physical properties of Methanesulfonic acid,methyl ester are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 10.806; (5)ACD/KOC (pH 7.4): 10.806; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 51.75 Å2; (10)Index of Refraction: 1.406; (11)Molar Refractivity: 21.856 cm3; (12)Molar Volume: 88.944 cm3; (13)Polarizability: 8.664×10-24cm3; (14)Surface Tension: 33.875 dyne/cm; (15)Density: 1.238 g/cm3; (16)Flash Point: 76.011 °C; (17)Enthalpy of Vaporization: 42.038 kJ/mol; (18)Boiling Point: 202.072 °C at 760 mmHg; (19)Vapour Pressure: 0.424 mmHg at 25°C.
Preparation: this chemical can be prepared by trimethoxymethane and methanesulfonic acid at the ambient temperature. This reaction time is 14 hours. The yield is about 43%.
Uses of Methanesulfonic acid,methyl ester: it can be used to produce 1-methyl-4-phenyl-azetidin-2-one. It will need reagent Et4NOTs and solvent dimethylformamide. The yield is about 91%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. It may cause cancer and has a possible risk of irreversible effects. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible). It must be avoided exposure that you should obtain special instructions before use.
You can still convert the following datas into molecular structure:
(1)SMILES: COS(=O)(=O)C
(2)Std. InChI: InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3
(3)Std. InChIKey: MBABOKRGFJTBAE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 56200ug/kg (56.2mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. | |
| dog | LDLo | intravenous | 22mg/kg (22mg/kg) | BLOOD: LEUKOPENIA BLOOD: OTHER CHANGES | Cancer Chemotherapy Reports, Part 2. Vol. 2, Pg. 203, 1965. |
| mouse | LD50 | intraperitoneal | 180mg/kg (180mg/kg) | Mutation Research. Vol. 223, Pg. 383, 1989. | |
| mouse | LD50 | oral | 290mg/kg (290mg/kg) | Mutation Research. Vol. 223, Pg. 383, 1989. | |
| quail | LD50 | oral | 75mg/kg (75mg/kg) | Journal of Reproduction and Fertility. Vol. 48, Pg. 371, 1976. | |
| rat | LD50 | intraperitoneal | 114mg/kg (114mg/kg) | Food and Chemical Toxicology. Vol. 22, Pg. 665, 1984. | |
| rat | LD50 | intravenous | 175mg/kg (175mg/kg) | Zeitschrift fuer Krebsforschung. Vol. 74, Pg. 241, 1970. | |
| rat | LD50 | oral | 225mg/kg (225mg/kg) | Food and Cosmetics Toxicology. Vol. 19, Pg. 347, 1981. | |
| rat | LD50 | subcutaneous | 125mg/kg (125mg/kg) | Zeitschrift fuer Krebsforschung. Vol. 74, Pg. 241, 1970. |
