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HCID 94494Erstellt: 27. Oktober 2026
4-chlorobenzothiazol-2(3H)-one
CHBT · 4-CHLOROBENZOTHIAZOLONE · 4-chlorobenzothiazol-2-one · Phenyl Acetate Impurity 81 · 2-Benzothiazolol, 4-chloro- · 4-CHARO-2(3H)BENZOTHIAZOLONE · Hydroxy chloro benzothiozole · 4-chlorobenzo[d]thiazol-2-ol
https://huagongshe.com/de/chemical/94494
Identifikatoren & physikalische Daten
| CAS No. | 39205-62-4 |
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| Summenformel | C7H4ClNOS |
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| Durchschnittliche Molmasse | 185,63 g/mol |
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| Monoisotopische Masse | 184,97021243 g/mol |
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| SMILES | O=c1[nH]c2c(Cl)cccc2s1 |
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| InChIKey | MBFOZAKOORJAMK-UHFFFAOYSA-N |
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| PubChem CID | 94494 |
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| ChEMBL | CHEMBL1650264 |
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| EC No. | 254-354-8 |
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| DTXSID | DTXSID40192458 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
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| Polarare Oberfläche (TPSA) | 54,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 187 |
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| Schmelzpunkt | 204-205°C |
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| Dichte | 1.515±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| pKa (Säurekonstante) | 9.35±0.20(Predicted) |
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| InChI | InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10) |
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| InChIKey | MBFOZAKOORJAMK-UHFFFAOYSA-N |
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| SMILES | S1C2=CC=CC(Cl)=C2NC1=O |
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| CAS Datenbank | 39205-62-4(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Zollcode | 29342000 |
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