Methyltoluol-4-sulfonat

Methyl 4-methylbenzenesulfonate · MPTS · METHYL TOSYLATE · PTSME · METHYL TOLUENE-4-SULPHONATE · METHYL P-TOSYLATE · METHYL 4-TOLUENESULFONATE · METHYL P-TOLUENESULPHONATE

https://huagongshe.com/de/chemical/6645

Molekülstruktur von Methyltoluol-4-sulfonat

Identifikatoren & physikalische Daten

CAS No.	80-48-8
Summenformel	C8H10O3S
Durchschnittliche Molmasse	186,23 g/mol
Monoisotopische Masse	186,03506535 g/mol
SMILES	COS(=O)(=O)c1ccc(C)cc1
InChIKey	VUQUOGPMUUJORT-UHFFFAOYSA-N
PubChem CID	6645
ChEMBL	CHEMBL5189891
EC No.	201-283-5
DTXSID	DTXSID4052550
Lokaler Name	Methyltoluol-4-sulfonat

Chemische & physikalische Eigenschaften

XLogP	2,2
Polarare Oberfläche (TPSA)	51,8
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	12
Formalladung	0
Komplexität	219
Dichte	1.230 @ 25 DEG/25 °C1.230-1.238 @25 °C1.234 g/mL at 25 °C(lit.)
Color/Form	MONOCLINIC LEAFLETS OR PRISMS FROM ETHER-PETROLEUM ETHERLIGHT BROWN CRYSTALSWHITE DAMP CRYSTALS
Löslichkeit	INSOL IN WATERSLIGHTLY SOL IN PETROLEUM ETHERSOL IN ETHERVERY SOL IN ALCOHOL, BENZENE, CHLOROFORMChloroform (Slightly), Methanol (Slightly)Insoluble
Flammpunkt	306 °F (152 °C) (open cup)>230 °F
Siedepunkt	292 °C @ 760 MM HG144-145 °C5 mm Hg(lit.)
Schmelzpunkt	28-29 °C25-28 °C(lit.)
Dampfdichte	6.45 (AIR= 1)6.45 (vs air)
Physical Description	LiquidWhite vesicant solidSolidifies at 24 deg C[Hawley] White or light brown solidmp = 28-29 deg C[HSDB] Off-white low melting solid or clear liquidmp = 27-28 deg C[MSDSonline]
Other Experimental Properties	LOW-MELTING SOLID OR LIQUIDDECOMP @ 262 °C
Dampfdruck	1 mm Hg ( 20 °C)
Brechungsindex	n20/D 1.5172(lit.)
Lagerbedingungen	2-8°C
Aggregatzustand	Liquid or Low Melting Solid
Farbe	White to yellow
BRN	609209
InChI	1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
InChIKey	VUQUOGPMUUJORT-UHFFFAOYSA-N
SMILES	COS(=O)(=O)c1ccc(C)cc1
LogP (Verteilungskoeffizient)	1.88 at 25℃
CAS Datenbank	80-48-8(CAS DataBase Reference)
NIST chemische Informationen	Benzenesulfonic acid, 4-methyl-, methyl ester(80-48-8)
EPA chemische Informationen	Benzenesulfonic acid, 4-methyl-, methyl ester (80-48-8)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (29.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]H314 (22.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (76.9%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (97.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (35%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (26.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H411 (29.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 351 reports by companies from 26 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Regulatorische Informationen	Chemical: Benzenesulfonic acid, 4-methyl-, methyl esterBenzenesulfonic acid, 4-methyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 4-methyl-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 22-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21794Status: Active Update: 11-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18934Methyl 4-toluenesulphonate: Does not have an individual approval but may be used under an appropriate group standard

GHS-Einstufung

DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (29.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]H314 (22.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (76.9%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (97.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (35%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (26.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H411 (29.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 351 reports by companies from 26 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Regulatorische Informationen

Chemical: Benzenesulfonic acid, 4-methyl-, methyl esterBenzenesulfonic acid, 4-methyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 4-methyl-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 22-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21794Status: Active Update: 11-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18934Methyl 4-toluenesulphonate: Does not have an individual approval but may be used under an appropriate group standard

Anwendungen & Verwendung

Verwenden

Methyl p-Toluenesulfonate can be used in the manufacture of dyes and organic synthesis, and also is the raw materials of methylation.

Herstellung & Synthese

synthetische

Methyl p-toluenesulfonate was synthesized by the reaction of p-toluenesulfonyl chloride with methanol. Mix p-toluenesulfonyl chloride and methanol, slowly add 25% sodium hydroxide solution, control the temperature below 25 °C, stop adding alkali when the pH is 9, continue stirring for 2 hours, and leave overnight. The lower layer of reactant was taken, the upper layer was extracted with benzene, the extract was recovered with benzene and then combined with the lower layer, washed with water and 5% potassium carbonate solution in turn, dried and distilled under reduced pressure to obtain the finished product of methyl p-toluenesulfonate.