Butyltoluol-4-sulfonat

Butyl-p-toluenesulfonate

HCID 13066CAS 778-28-9

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Grundinformationen

Standard-SMILES: CCCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: QYJXDIUNDMRLAO-UHFFFAOYSA-N
Summenformel: C11H16O3S
Durchschnittliche Molmasse: 228,31 g/mol
Monoisotopische Masse: 228,08201537

Namen und Bezeichner

Bevorzugter Name: Butyl-p-toluenesulfonate
IUPAC: butyl 4-methylbenzenesulfonate
Lokaler Name: Butyltoluol-4-sulfonat
Englischer Name: Butyl p-toluenesulfonate
Summenformel: C11H16O3S
Molmasse: 228.31

Namen und Synonyme

Butyl 4-methylbenzenesulfonateButyl p-toluenesulfonateButyl tosylateButyl p-methylbenzenesulfonateBenzenesulfonic acid, 4-methyl-, butyl esterButyl-p-toluenesulfonateButyl toluene-4-sulphonaten-butyl tosylateNSC 6190EINECS 212-295-5p-Toluene sulfonic acid, butyl ester00XW1Q3QO1

Weitere Namen anzeigen

N-BUTYLTOSYLATEbutyltosylateBUTYL P-TOSYLATEBUTYL 4-TOLUENESULFONATEButyl4-toluenesulphonatebutyltoluene-4-sulphonateN-BUTYL P-TOLUENESULFONATEButylpara-toluenesulfonate

CCRIS 9148BRN 1428508AI3-02551NSC-6190DTXSID8061133Butyl ptosylateButylptoluenesulfonatenButyl ptoluenesulfonate

Datenbank-Bezeichner

CAS: 778-28-9
PubChem CID: 13066
DTXSID: DTXSID8061133
UNII: 00XW1Q3QO1
EC Number: 212-295-5
Nikkaji: J48.049E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 51,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 15
Formalladung: 0
Komplexität: 258

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives

SpringerMaterials PropertiesOptical coefficient

Physical DescriptionClear yellow-brown liquid; [Acros Organics MSDS]

Physikochemische Eigenschaften

Siedepunkt: 170 · 170-172 °C (10 mmHg)
Dichte: 1.12 · 1.12
Dampfdruck: 0.031 Pa · 0.031Pa at 25℃
Brechungsindex: 1.503 · 1.503-1.505
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Sparingly)
Aggregatzustand: Liquid
Farbe: Clear light yellow to brownish
Wasserlöslichkeit: 44.9 mg/L · 44.9mg/L at 20℃
InChI: InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKey: QYJXDIUNDMRLAO-UHFFFAOYSA-N
SMILES: C1(S(OCCCC)(=O)=O)=CC=C(C)C=C1
LogP: 2.8 at · 2.8 at 20℃
CAS Datenbank: 778 · 778-28-9(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzenesulfonic acid, 4-methyl-, butyl ester (778-28-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (63.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 60 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 15-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/31477

Hazards SummaryIntravenous LD50 (mouse) = 320 mg/kg; [RTECS] An irritant; Harmful by ingestion; [Acros Organics MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (63.3%)

Sicherheitsdaten

tsca: TSCA listed
hs_code: 29041000
RTECS-Nr.: XT6400000
risk_code: 36/37/38-22
hazard_code: Xn
safety_code: 37/39-26

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenesulfonic acid, 4-methyl-, butyl ester: ACTIVE

Anwendungen · 2 Einträge

BeschreibungButyl p-toluenesulphonate (also known as butyl tosylate) is an important sulphonic acid ester compound, primarily used as an intermediate in organic synthesis. It can be used in the synthesis of 4-butoxyacrylonitrile. This substance is an impurity in the local anaesthetic dacronine. Furthermore, it can be used as a PTSM-type additive in the preparation of electrolyte solutions with low-temperature performance.

VerwendenButyl 4-Methylbenzenesulfonate is used in preparation of highly-branched chain Ammonium Dicarboxylate Salt.