HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 610409Erstellt: 27. Oktober 2026
4-Bromo-2-thiophenecarboxylic Acid
2-Thiophenecarboxylic acid, 4-bromo- · AKOS B013954 · RARECHEM AL BE 0179 · CHEMBRDG-BB 3013954 · ART-CHEM-BB B013954 · 4-bromothiophene-2-c · 4-bromo-2-thenoic acid · 4-Bromo-2-thiophenecarbox
https://huagongshe.com/de/chemical/610409
Identifikatoren & physikalische Daten
| CAS No. | 16694-18-1 |
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| Summenformel | C5H3BrO2S |
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| Durchschnittliche Molmasse | 207,05 g/mol |
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| Monoisotopische Masse | 205,90371244 g/mol |
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| SMILES | O=C(O)c1cc(Br)cs1 |
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| InChIKey | HJZFPRVFLBBAMU-UHFFFAOYSA-N |
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| PubChem CID | 610409 |
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| EC No. | 679-544-1 |
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| DTXSID | DTXSID80346211 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
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| Polarare Oberfläche (TPSA) | 65,5 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 9 |
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| Formalladung | 0 |
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| Komplexität | 128 |
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| Schmelzpunkt | 121 °C |
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| Siedepunkt | 323.7±27.0 °C(Predicted) |
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| Dichte | 1.923±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
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| Aggregatzustand | powder to crystal |
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| pKa (Säurekonstante) | 3.50±0.10(Predicted) |
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| Farbe | White to Light yellow |
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| InChI | InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8) |
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| InChIKey | HJZFPRVFLBBAMU-UHFFFAOYSA-N |
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| SMILES | C1(C(O)=O)SC=C(Br)C=1 |
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| CAS Datenbank | 16694-18-1(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (75%): 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 4 reports by companies from 4 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 (75%) |
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| Zollcode | 29349990 |
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| R-Sätze (R) | 20/21/22-36/37/38 |
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| Gefahrensymbole | Xi,Xn |
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| Sicherheitshinweise (S) | 22-26-36/37/39-37/39 |
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| Gefahrenklasse | IRRITANT |
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