2-Hydroxyethansulfonsure

Isethionic Acid

HCID 7866CAS 107-36-8

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Grundinformationen

Standard-SMILES: O=S(=O)(O)CCO
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N
Summenformel: C2H6O4S
Durchschnittliche Molmasse: 126,13 g/mol
Monoisotopische Masse: 125,99867967

Überblick

Isethionic acid is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. It has a role as a human metabolite. It is a conjugate acid of an isethionate.

Namen und Bezeichner

Bevorzugter Name: Isethionic Acid
IUPAC: 2-hydroxyethanesulfonic acid
Lokaler Name: 2-Hydroxyethansulfonsure
Englischer Name: 2-Hydroxyethanesulphonic acid
Summenformel: C2H6O4S
Molmasse: 126.13

Namen und Synonyme

ISETHIONIC ACID107-36-82-Hydroxyethanesulfonic acidHydroxyethylsulfonic acidEthanesulfonic acid, 2-hydroxy-NSC-6051697J3QN9884CHEBI:1157DTXSID1041427Acid, IsethionicIsethionate, SodiumRefChem:148926

Weitere Namen anzeigen

Isethionate2-HydroxyethanesulfonateC05123usafdo-14NSC 60516isethionicIsethionicicisethionicaciisothionicacid

Acid, HydroxyethylsulfonicDTXCID9021427203-484-32-Hydroxyethanesulphonic acid2-Hydroxyethane-1-sulfonic acidEthanolsulfonic acidCaswell No. 502USAF DO-14

Datenbank-Bezeichner

CAS: 107-36-8
PubChem CID: 7866
DTXSID: DTXSID1041427
ChEBI: CHEBI:1157
UNII: 97J3QN9884
EC Number: 203-484-3
Nikkaji: J5.057A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,6
Polarare Oberfläche (TPSA): 83 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 117

Experimentelle und physikochemische Eigenschaften

Solubility1000 mg/mL

Melting Point< 25 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 25 °C · <25 °C
Siedepunkt: 226 ℃ · 226℃ at 101.3kPa
Dichte: 1.344 · 1.344 (estimate)
Dampfdruck: 0 Pa · 0Pa at 25℃
Brechungsindex: 1.509 · 1.5090 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Methanol (Slightly), Water (Soluble)
Aggregatzustand: Colourless Solution
pka: 1.39 · 1.39±0.50(Predicted)
Farbe: Colorless to light yellow
InChI: InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N
SMILES: C(S(O)(=O)=O)CO
LogP: -1.65 at · -1.65 at 25℃ and pH2
CAS Datenbank: 107 · 107-36-8(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2-Hydroxyethanesulfonic acid (107-36-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 0.7% (1 of 137) of reports.

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 137 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25109

Ethanesulfonic acid, 2-hydroxy-: 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.

Hazard Classes and CategoriesSkin Corr. 1A (97.8%)