Introduction：Basic information about CAS 80-48-8|Methyl p-toluenesulfonate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Methyl p-toluenesulfonate |
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| CAS Number | 80-48-8 | Molecular Weight | 186.228 |
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| Density | 1.2±0.1 g/cm3 | Boiling Point | 291.8±9.0 °C at 760 mmHg |
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| Molecular Formula | C8H10O3S | Melting Point | 25-28 °C(lit.) |
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| MSDS | ChineseUSA | Flash Point | 130.3±18.7 °C |
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| Symbol |
GHS05, GHS07 | Signal Word | Danger |
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Names
| Name | Methyl p-toluenesulfonate |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 1.2±0.1 g/cm3 |
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| Boiling Point | 291.8±9.0 °C at 760 mmHg |
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| Melting Point | 25-28 °C(lit.) |
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| Molecular Formula | C8H10O3S |
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| Molecular Weight | 186.228 |
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| Flash Point | 130.3±18.7 °C |
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| Exact Mass | 186.035065 |
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| PSA | 51.75000 |
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| LogP | 1.30 |
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| Vapour density | 6.45 (vs air) |
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| Vapour Pressure | 0.0±0.6 mmHg at 25°C |
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| Index of Refraction | 1.517 |
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| InChIKey | VUQUOGPMUUJORT-UHFFFAOYSA-N |
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| SMILES | COS(=O)(=O)c1ccc(C)cc1 |
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| Storage condition | 2-8°C |
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| Water Solubility | Insoluble |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- XT7000000
- CHEMICAL NAME :
- p-Toluenesulfonic acid, methyl ester
- CAS REGISTRY NUMBER :
- 80-48-8
- BEILSTEIN REFERENCE NO. :
- 0609209
- LAST UPDATED :
- 199707
- DATA ITEMS CITED :
- 10
- MOLECULAR FORMULA :
- C8-H10-O3-S
- MOLECULAR WEIGHT :
- 186.24
- WISWESSER LINE NOTATION :
- 1OSWR D1
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 341 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 250 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1400 mg/kg/2Y
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria Skin and Appendages - tumors
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - tumors at site of application
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 800 mg/kg/54W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria Skin and Appendages - tumors Tumorigenic - tumors at site of application
- TYPE OF TEST :
- Sex chromosome loss and nondisjunction
MUTATION DATA - TEST SYSTEM :
- Insect - Drosophila melanogaster
- DOSE/DURATION :
- 11 mmol/L
- REFERENCE :
- MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 198,73,1988
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Safety Information
| Symbol |
GHS05, GHS07 |
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| Signal Word | Danger |
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| Hazard Statements | H302-H314-H317 |
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| Precautionary Statements | P280-P305 + P351 + P338-P310 |
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| Personal Protective Equipment | Eyeshields;Faceshields;full-face particle respirator type N100 (US);Gloves;respirator cartridge type N100 (US);type P1 (EN143) respirator filter;type P3 (EN 143) respirator cartridges |
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| Hazard Codes | Xn:Harmful; |
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| Risk Phrases | R22;R36/37/38;R40;R43 |
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| Safety Phrases | S26-S36/37/39-S45-S24 |
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| RIDADR | UN 3261 8/PG 2 |
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| WGK Germany | 3 |
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| RTECS | XT7000000 |
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| Packaging Group | III |
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| Hazard Class | 8 |
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| HS Code | 2904909090 |
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Customs
| HS Code | 2904909090 |
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| Summary | HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0% |
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Articles3
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| Rapid and simultaneous determination of sulfonate ester genotoxic impurities in drug substance by liquid chromatography coupled to tandem mass spectrometry: comparison of different ionization modes. J. Chromatogr. A. 1355 , 73-9, (2014) Two ionization techniques for liquid chromatography-mass spectrometry (LC-MS) determination of sulfonate ester potentially genotoxic impurities (PGIs) were evaluated. Twelve PGIs including methyl, eth... | |
| Secondary deuterium isotope effects.. beta.-Kinetic effects in Sn2 reactions of N, N-dimethylaniline and dimethylphenylphosphine with methyl p-toluenesulfonate, and comparison with observed and calculated vibrational frequencies. Kaplan ED and Thornton ER. J. Am. Chem. Soc. 89(25) , 6644-51, (1967)
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| The formation of tin-nitrogen bonds. V. The selective 1-substitution reaction of tetrazoles by the reaction of 5-substituted 2-(tri-n-butylstannyl) tetrazoles with methyl iodide, methyl p-toluenesulfonate, dimethyl sulfate, and ethyl bromoacetate.Isida T, et al. Bull. Chem. Soc. Jpn. 46 , 2176-80, (1973)
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Synonyms
| EINECS 201-283-5 |
| methyl 4-methyl-1-benzenesulfonate |
| methyl p-toluene sulfonate |
| MPTS |
| PTS1 |
| Methyl p-toluenesulf |
| methyltoluene-4-sulfonate |
| MPTS,TRISODIUM SALT |
| toluene-4-sulfonic acid-methyl ester |
| MFCD00008417 |
| methyl para-toluenesulfonate |
| methyl 4-toluenesulfonate |
| METHYL P-TOSYLATE |
| METHYL TOSYLATE |
| Methanol tosylate |
| p-Tolylmethylsulfonate |
