2-Chloro-6-methoxybenzothiazole

HCID 273132CAS 2605-14-3

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Grundinformationen

Standard-SMILES: COc1ccc2nc(Cl)sc2c1
InChIKey: FVUFTABOJFRHSU-UHFFFAOYSA-N
Summenformel: C8H6ClNOS
Durchschnittliche Molmasse: 199,66 g/mol
Monoisotopische Masse: 198,9858627

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-6-methoxybenzothiazole
IUPAC: 2-chloro-6-methoxy-1,3-benzothiazole
Englischer Name: 2-Chloro-6-methoxybenzothiazole
Summenformel: C8H6ClNOS
Molmasse: 199.66

Namen und Synonyme

2605-14-32-Chloro-6-methoxybenzothiazoleDTXSID70297788RefChem:86342DTXCID00248925626-293-02-chloro-6-methoxybenzo[d]thiazole2-chloro-6-methoxy-1,3-benzothiazolebenzothiazole, 2-chloro-6-methoxy-MFCD006715102-Chloro-6-methoxy-benzothiazole2-Chloro-6-methoxy-1,3-benzothiazol

Weitere Namen anzeigen

NSC 118120IFLAB-BB F1910-0014Chloromethoxybenzothiazole2-Chloro-6-methoxybenzothiazole 97%

6-METHOXY-2-CHLOROBENZOTHIAZOLENSC118120SCHEMBL144993IFLab1_006362SCHEMBL289411932-chloro-6-methoxy benzothiazole2-chloro-6-methoxybenzo-thiazoleFVUFTABOJFRHSU-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 2605-14-3
PubChem CID: 273132
DTXSID: DTXSID70297788
EC Number: 626-293-0、923-874-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 50,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-56 °C
Siedepunkt: 133 °C · 133 °C / 7mmHg
Dichte: 1.404 · 1.404±0.06 g/cm3(Predicted)
Flammpunkt: 110 °C · 110 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
pka: 0.53 · 0.53±0.10(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3
InChIKey: FVUFTABOJFRHSU-UHFFFAOYSA-N
SMILES: S1C2=CC(OC)=CC=C2N=C1Cl
CAS Datenbank: 2605 · 2605-14-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.