2-Cyano-6-methoxy benzothiazole

HCID 342109CAS 943-03-3

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Grundinformationen

Standard-SMILES: COc1ccc2nc(C#N)sc2c1
InChIKey: DEWDWBYQOFXKIH-UHFFFAOYSA-N
Summenformel: C9H6N2OS
Durchschnittliche Molmasse: 190,22 g/mol
Monoisotopische Masse: 190,02008381

Namen und Bezeichner

Bevorzugter Name: 2-Cyano-6-methoxy benzothiazole
IUPAC: 6-methoxy-1,3-benzothiazole-2-carbonitrile
Englischer Name: 2-Cyano-6-methoxybenzothiazole
Summenformel: C9H6N2OS
Molmasse: 190.22

Namen und Synonyme

2-Cyano-6-methoxy benzothiazoleRefChem:470663624-829-8943-03-32-Cyano-6-methoxybenzothiazole6-methoxybenzo[d]thiazole-2-carbonitrile6-Methoxy-1,3-benzothiazole-2-carbonitrile6-Methoxy-2-benzothiazolecarbonitrileMFCD000105376-methoxybenzothiazole-2-carbonitrileF2167-00012-Benzothiazolecarbonitrile, 6-methoxy-

Weitere Namen anzeigen

NSC 3773822-CYANO-6-METHOXYBENZOTIAZOLE6-Methoxy-2-cyanobenzothiazole2-Cyano-6-methaxybenzothiazole2-cyano-6-methoxy benzothiozale2-Cyano-6-methoxybenzothiazole,99%2-Cyano-6-methoxybenzothiazole >2-CYANO-6-METHOXY BENZOTHIAZOLE 98%2-Cyano-6-methoxybenzothiazole ,98%

NSC3773822-cyano-6-methoxybenzthiazoleSCHEMBL9066092-cyano-6-methoxy-benzothiazole2-cyano-6-methyoxy-benzothiazoleDTXSID00321545SMSSF-0017909CS-M0620

Datenbank-Bezeichner

CAS: 943-03-3
PubChem CID: 342109
DTXSID: DTXSID00321545
EC Number: 624-829-8
Nikkaji: J208.283G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 74,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Schmelzpunkt: 129 · 129-131 °C (lit.)
Siedepunkt: 334.9 · 334.9±34.0 °C(Predicted)
Dichte: 1.2938 · 1.2938 (rough estimate)
Brechungsindex: 1.68 · 1.6800 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 5 %, · chloroform: soluble5%, clear, colorless to faintly yellow
pka: -1.49 · -1.49±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Off-white to light yellow
InChI: InChI=1S/C9H6N2OS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,1H3
InChIKey: DEWDWBYQOFXKIH-UHFFFAOYSA-N
SMILES: S1C2=CC(OC)=CC=C2N=C1C#N
CAS Datenbank: 943 · 943-03-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29341000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Cyano-6-methoxybenzothiazole has been used in the synthesis of:firefly luciferin via condensation with cysteineluciferin β-glycosides, substrates for novel ultrasensitive enzyme assays