2-(Methylsulfonyl)ethanol

HCID 84834

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 15205-66-0
Standard-SMILES: CS(=O)(=O)CCO
InChIKey: KFTYFTKODBWKOU-UHFFFAOYSA-N
Summenformel: C3H8O3S
Durchschnittliche Molmasse: 124,16 g/mol
Monoisotopische Masse: 124,01941512

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: 2-(Methylsulfonyl)ethanol
IUPAC: 2-methylsulfonylethanol
Lokaler Name: 2-(Methylsulfonyl)ethanol
Englischer Name: 2-(Methylsulfonyl)ethanol
Summenformel: C3H8O3S
Molmasse: 124.16

Namen und Synonyme

2-(Methylsulfonyl)ethanol15205-66-02-(methanesulfonyl)ethanol5FI8EB2K0LDTXSID60164950RefChem:461151DTXCID5087441239-261-22-Hydroxyethyl methyl sulfone2-MethylsulfonylethanolEthanol, 2-(methylsulfonyl)-2-Methanesulfonylethanol

Weitere Namen anzeigen

hydroxyethyl2-(methylsulfonyl)ethan-1-olDK5512-MESYLETHANOLhydroxyethylmethylsulfone2-(METHANESULPHONYL)ETHANOL

2-methanesulfonylethan-1-olMFCD000147472-(Methylsulphonyl)ethanol2-(methylsulfonyl) ethanol2-(Methylsulfonyl)ethyl alcohol2-Methanesulfonyl-ethanol2-Hydroxyethylmethyl sulfoneCHEMBL281616

Datenbank-Bezeichner

CAS: 15205-66-0
PubChem CID: 84834
DTXSID: DTXSID60164950
ChEMBL: CHEMBL281616
UNII: 5FI8EB2K0L
EC Number: 239-261-2
Nikkaji: J61.606K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,1
Polarare Oberfläche (TPSA): 62,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 118

Physikochemische Eigenschaften

Schmelzpunkt: 31 · 31-33 °C(lit.)
Siedepunkt: 148 · 148-149 °C(lit.)
Dichte: 1.33 · 1.33
Brechungsindex: 1.478 · 1.478-1.48
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: solid
pka: 13.61 · 13.61±0.10(Predicted)
Farbe: White to Almost white
Wasserlöslichkeit: Soluble in water.
BRN: 1746915 · 1746915
InChI: InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3
InChIKey: KFTYFTKODBWKOU-UHFFFAOYSA-N
SMILES: C(O)CS(C)(=O)=O
CAS Datenbank: 15205 · 15205-66-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

F: 3-9
wgk: 3
hs_code: 29309090
safety_code: 22-24/25
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Skin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-(Methylsulfonyl)ethanol may be used as reagent in the synthesis of phenols from aryl fluorides. It may be used in the preparation of 2-(methylsulfonyl)ethyl N,N-bis(2-chloroethyl)phosphorodiamidate. 2-Hydroxyethyl Methyl Sulfone, is the versatile building block used in the synthesis of more complex sulfur containing compounds. It can be used for the studies of inhibitor and substrate moieties to acetylcholinesterase.