Pentamethylbenzolsulfonylchlorid

Pentamethylbenzenesulphonyl chloride

HCID 590180CAS 52499-94-2

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Grundinformationen

Standard-SMILES: Cc1c(C)c(C)c(S(=O)(=O)Cl)c(C)c1C
InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N
Summenformel: C11H15ClO2S
Durchschnittliche Molmasse: 246,75 g/mol
Monoisotopische Masse: 246,0481286

Namen und Bezeichner

Bevorzugter Name: Pentamethylbenzenesulphonyl chloride
IUPAC: 2,3,4,5,6-pentamethylbenzenesulfonyl chloride
Lokaler Name: Pentamethylbenzolsulfonylchlorid
Englischer Name: Pentamethylbenzenesulfonyl chloride
Summenformel: C11H15ClO2S
Molmasse: 246.75

Namen und Synonyme

Pentamethylbenzenesulfonyl chloride52499-94-2Pentamethylbenzenesulphonyl chlorideDTXSID10200493EINECS 257-968-4RefChem:859835DTXCID10122984257-968-42,3,4,5,6-pentamethylbenzene-1-sulfonyl chloride2,3,4,5,6-Pentamethylbenzenesulfonyl chlorideMFCD00014722pentamethylbenzene-1-sulfonyl chloride

Weitere Namen anzeigen

Pentamethylphenylsulfonyl chloridePentamethylbenzenesulfonyl chloride 97%PENTAMETHYLBENZENESULFONYL CHLORIDE, 98+%Pentamethylbenzenesulphonyl chloride, 98+%Benzenesulfonyl chloride, 2,3,4,5,6-pentamethyl-

2,3,4,5,6-pentamethylbenzene-1-sulphonyl chlorideBenzenesulfonyl chloride, pentamethyl-AKOS000144943F874822,3,4,5,6-pentamethylbenzene-1-sulfonylchloride2,3,4,5,6-Pentamethylbenzenesulfonyl chloride #F0001-1356SCHEMBL816659

Datenbank-Bezeichner

CAS: 52499-94-2
PubChem CID: 590180
DTXSID: DTXSID10200493
EC Number: 257-968-4
Nikkaji: J267.340A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 42,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 304

Physikochemische Eigenschaften

Schmelzpunkt: 81 · 81-85 °C(lit.)
Siedepunkt: 362.5 · 362.5±42.0 °C(Predicted)
Dichte: 1.189 · 1.189±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: crystalline solid
Farbe: Off white to dark grey
BRN: 2844881 · 2844881
InChI: 1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3
InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N
SMILES: Cc1c(C)c(C)c(c(C)c1C)S(Cl)(=O)=O
CAS Datenbank: 52499 · 52499-94-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 2930909899
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen

VerwendenPentamethylbenzenesulfonyl chloride is used as a reactant in the preparation of benzosultam derivatives via chlorosulfonylation of benzene derivatives followed by azide substitution and cobalt-porphyrin-catalyzed amination/cyclization.