Grundinformationen
- Standard-SMILES
CCOS(=O)(=O)c1ccc(C)cc1- InChIKey
VRZVPALEJCLXPR-UHFFFAOYSA-N- Summenformel
- C9H12O3S
- Durchschnittliche Molmasse
- 200,26 g/mol
- Monoisotopische Masse
- 200,05071524
Namen und Bezeichner
- Bevorzugter Name
- Ethyl p-methylbenzenesulfonate
- IUPAC
- ethyl 4-methylbenzenesulfonate
- Lokaler Name
- Ethyltoluol-4-sulfonat
- Englischer Name
- Ethyl p-toluenesulfonate
- Summenformel
- C9H12O3S
- Molmasse
- 200.25
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
80-40-0- PubChem CID
- 6638
- DTXSID
DTXSID2058833- UNII
- 2160N0YURF
- EC Number
- 201-276-7
- Nikkaji
- J3.853I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 51,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 232
Experimentelle und physikochemische Eigenschaften
Color/Form
MONOCLINIC CRYSTALS
MONOCLINIC PRISMS FROM ACETIC ACID, ETHYL ACETATE
Solubility
INSOL IN WATER; SOL IN ALC, ETHER, HOT ACETIC ACID
SOL IN HOT ETHYL ACETATE
Physikochemische Eigenschaften
- Schmelzpunkt
- 29 · 29-33 °C(lit.)
- Siedepunkt
- 158 · 158-162 °C10 mm Hg(lit.)
- Dichte
- 1.174 g/mL · 1.174 g/mL at 25 °C(lit.)
- Dampfdruck
- 0.6 hPa · 0.6 hPa (14 °C)
- Brechungsindex
- 20 · n20/D 1.511(lit.)
- Flammpunkt
- 316 °F · 316 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 1.24 g/l · 1.24g/l
- Aggregatzustand
- Liquid After Melting
- Farbe
- Clear colorless to pale brown
- Wasserlöslichkeit
- Insoluble
- Merck
- 14 · 14,3858
- BRN
- 611213 · 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 Datenbank
- 80 · 80-40-0(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzenesulfonic acid, 4-methyl-, ethyl ester(80-40-0)
- EPA chemische Informationen
- 4 · Benzenesulfonic acid, 4-methyl-, ethyl ester (80-40-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (1 of 169) of reports.
Danger
H301 (65.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 169 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzenesulfonic acid, 4-methyl-, ethyl ester
Benzenesulfonic acid, 4-methyl-, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Sicherheit und Schutzausrüstung
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Toxikologische Informationen
Non-Human Toxicity Excerpts
MUTAGENICITY: MUTATION RESEARCH 87: 211 (1981). DNA REPAIR-DEFICIENT BACTERIAL TESTS: POSITIVE.
65 MG/KG ADMIN SC TO BD RATS WEEKLY FOR 50 WK; 3/11 DEVELOPED LOCAL SARCOMAS AFTER 600 DAYS. /FROM TABLE/
Several direct acting mutagens were tested for mutagenic activity in adult Drosophila melanogaster when administered in feeding or as an injected dose. An inhibitor or cytochrome p450, 1-phenylimidazole, administered at concentrations of 2.5, 4 and 10 mmol, was not mutagenic in Drosophila. Methyl-p-toluenesulfonate applied orally was a weak mutagen. When administered simultaneously with 1-phenylimidazole, a concentration dependent increase was noted in mutagenic activity of methyl-p-toluenesulfonate. Following injection, mutagenesis by methyl-p-toluenesulfonate was considerable. Ethyl-p-toluenesulfonate demonstrated marginal mutagenesis in Drosophila when orally applied but was decidedly mutagenic on injection. Simultaneous treatment with 4 mmol 1-phenylimidazole and 1 mmole of ethyl-p-toluenesulfonate did not alter mutagenesis nor did treatment with diethylmaleate (glutathione depletion). Combined treatment with 2 mmol ethyl-p-toluenesulfonate and 2 mmol 1-phenylimidazole produced a statistically significant increase in mutagenesis. /It was concluded/ that weak mutagenesis by p-toluenesulfonates after feeding experiments compared to considerable effects after injection suggests metabolic deactivation in the gut.
The cancerogenic activity of 12 direct alkylating substances was tested in 535 BD rats. Local sarcomas were produced by the subcutaneous injections once a week of p-toluene sulfonic acid methylester. Only a jew tumors were observed following treatment with p-toluene sulfonic acid ethylester and p-toluenesulfonic acid butylester were not cancerogenic.
Sicherheitsdaten
- F
- 21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN2811
- hs_code
- 29041000
- RTECS-Nr.
- XT6825000
- risk_code
- 36/37/38-40-22
- hazard_code
- Xi,Xn
- safety_code
- 26-45-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 80-40-0(Hazardous Substances Data)
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Selbstentzündungstemperatur
- 500 °C
Chemie und Industrie
Verwendung und Herstellung
Uses
Used as plasticizer for cellulose acetate and as an ethylating agent; [Hawley]
PLASTICIZER FOR CELLULOSE ACETATE; ETHYLATING AGENT
Anwendungen
BeschreibungDer Toluol-4-sulfonsäureethylester bildet farblose, wasserunlösliche Kristalle. Die Substanz ist nicht ungiftig und erzeugt auf der Haut bösartige Ekzeme.
VerwendenEthyl 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.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Zugehörige Reaktionen
Verknüpfte Notizen
Wird geladen…