Benzothiazol-2(3H)-on

Benzothiazolone

HCID 13625CAS 934-34-9

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Grundinformationen

Standard-SMILES: O=c1[nH]c2ccccc2s1
InChIKey: YEDUAINPPJYDJZ-UHFFFAOYSA-N
Summenformel: C7H5NOS
Durchschnittliche Molmasse: 151,19 g/mol
Monoisotopische Masse: 151,00918478

Überblick

2-hydroxybenzothiazole is benzothiazole substituted with a hydroxy group at the 2-position.

Namen und Bezeichner

Bevorzugter Name: Benzothiazolone
IUPAC: 3H-1,3-benzothiazol-2-one
Lokaler Name: Benzothiazol-2(3H)-on
Englischer Name: 2-Benzothiazolol
Summenformel: C7H5NOS
Molmasse: 151.19

Namen und Synonyme

Benzothiazolone934-34-92-HYDROXYBENZOTHIAZOLE2(3H)-Benzothiazolone1,3-Benzothiazol-2-ol2-Benzothiazolinone3H-1,3-benzothiazol-2-one2-oxobenzothiazole7T26K7NG46NSC 7706UNII-7T26K7NG46DTXSID6061315

Weitere Namen anzeigen

Benzo[d]thiazol-2(3H)-onebenzo[d]thiazol-2-ol2-Benzothiazolone2,3-dihydro-1,3-benzothiazol-2-oneHYDROXYBENZOTHIAZOLE2-Hydroxybenzothiazole, HPLC 97%

CHEBI:1151963H-benzothiazole-2-oneNSC-7706EINECS 213-281-1Benzothiazol, 2-hydroxy-NSC 26422NSC 33823NSC-26422

Datenbank-Bezeichner

CAS: 934-34-9
PubChem CID: 13625
DTXSID: DTXSID6061315
ChEMBL: CHEMBL276936
ChEBI: CHEBI:115196
UNII: 7T26K7NG46
EC Number: 213-281-1
Nikkaji: J24.621B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 160

Experimentelle und physikochemische Eigenschaften

PolymersRubber

LogP1.76

Collision Cross Section · 2 Einträge

123.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6061315]

123.75 Å² [M-H]-

Physikochemische Eigenschaften

Schmelzpunkt: 137 · 137-140 °C (lit.)
Siedepunkt: 360 °C · 360°C (rough estimate)
Dichte: 1.217 · 1.2170 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly, Sonicated), DMSO (Slightly)
Aggregatzustand: Solid
pka: 10.41 · 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: 1.76 · 1.760
CAS Datenbank: 934 · 934-34-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Benzothiazolol (keto form)(934-34-9)
EPA chemische Informationen: 2 · 2(3H)-Benzothiazolone (934-34-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 43.5% (37 of 85) of reports.

Warning

H302 (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.

Gefahrenhinweise

Regulatory InformationChemical: 2(3H)-Benzothiazolone

Hazard Classes and CategoriesAcute Tox. 4 (51.8%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29061990
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2(3H)-Benzothiazolone: ACTIVE

Anwendungen

Verwenden2-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.