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Benzothiazol-2(3H)-on
2-HYDROXYBENZOTHIAZOLE · 2(3H)-BENZOTHIAZOLONE · Benzo[d]thiazol-2(3H)-one · BENZOTHIAZOLONE · benzo[d]thiazol-2-ol · 2-Benzothiazolone · 2,3-dihydro-1,3-benzothiazol-2-one · 2-BENZOTHIAZOLINONE
Identifikatoren & physikalische Daten
| CAS No. | 934-34-9 |
|---|---|
| Summenformel | C7H5NOS |
| Durchschnittliche Molmasse | 151,19 g/mol |
| Monoisotopische Masse | 151,00918478 g/mol |
| SMILES | O=c1[nH]c2ccccc2s1 |
| InChIKey | YEDUAINPPJYDJZ-UHFFFAOYSA-N |
| PubChem CID | 13625 |
| ChEMBL | CHEMBL276936 |
| ChEBI | CHEBI:115196 |
| EC No. | 213-281-1 |
| DTXSID | DTXSID6061315 |
| Lokaler Name | Benzothiazol-2(3H)-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 160 |
| Polymers | Rubber |
| LogP (Verteilungskoeffizient) | 1.76 |
| Collision Cross Section | 123.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID6061315]123.75 Ų [M-H]- |
| Schmelzpunkt | 137-140 °C (lit.) |
| Siedepunkt | 360°C (rough estimate) |
| Dichte | 1.2170 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly, Sonicated), DMSO (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 10.41±0.20(Predicted) |
| Farbe | White to Off-White |
| InChI | 1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
| InChIKey | YEDUAINPPJYDJZ-UHFFFAOYSA-N |
| SMILES | Oc1nc2ccccc2s1 |
| LogP (Verteilungskoeffizient) | 1.760 |
| CAS Datenbank | 934-34-9(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Benzothiazolol (keto form)(934-34-9) |
| EPA chemische Informationen | 2(3H)-Benzothiazolone (934-34-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 43.5% (37 of 85) of reports.WarningH302 (51.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 85 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2(3H)-Benzothiazolone |
| Hazard Classes and Categories | Acute Tox. 4 (51.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29061990 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
2-Hydroxybenzothiazole may be employed as carbon, nitrogen and energy supplement in the bacterial cultures. It may be used in the preparation of insulating thin polymer (<0.1μm), via electropolymerization.