HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 94512Erstellt: 27. Oktober 2026
1,2-Benzisothiazole-3-carboxylic acid
1,2-benzothiazole-3-carboxylic acid · Benzo[d]isothiazole-3-carboxylic acid · Brn 0136252 · 3-Carboxy-1,2-benzisothiazole · Acido 3-benzisotiazolcarbossilic · BENZISOTHIAZOLE-3-CARBOXYLICACID · 1,2-BENZISOTHIAZOLE-3-CARBOXYLIC ACID · 1,2-BENZOISOTHIAZOLE-3-CARBOXYLIC ACID
https://huagongshe.com/de/chemical/94512
Identifikatoren & physikalische Daten
| CAS No. | 40991-34-2 |
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| Summenformel | C8H5NO2S |
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| Durchschnittliche Molmasse | 179,2 g/mol |
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| Monoisotopische Masse | 179,0040994 g/mol |
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| SMILES | O=C(O)c1nsc2ccccc12 |
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| InChIKey | KTORKRBAIRTBCP-UHFFFAOYSA-N |
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| PubChem CID | 94512 |
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| EC No. | 829-874-9 |
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| DTXSID | DTXSID10193992 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
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| Polarare Oberfläche (TPSA) | 78,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 197 |
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| Siedepunkt | 279.7±23.0 °C(Predicted) |
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| Dichte | 1.508±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | 2-8°C |
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| pKa (Säurekonstante) | 0.95±0.10(Predicted) |
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| InChI | InChI=1S/C8H5NO2S/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11) |
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| InChIKey | KTORKRBAIRTBCP-UHFFFAOYSA-N |
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| SMILES | S1C2=C(C=CC=C2)C(C(O)=O)=N1 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| R-Sätze (R) | 22 |
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| Gefahrensymbole | Xn |
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