HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 80646Erstellt: 26. Oktober 2026
3-(4-Bromobenzoyl)propionic acid
4-(4-BROMOPHENYL)-4-OXOBUTANOIC ACID · NSC 51068 · TIMTEC-BB SBB000956 · 3-(4-Bromobenzoyl)propionicAci · β-(4-Bromophenyl)propionic acid · 3-(4-BROMOBENZOYL)PROPIONIC ACID · 3-(4-Bromobenzoyl)propanoic acid · 3-(P-BROMOBENZOYL)PROPIONIC ACID
https://huagongshe.com/de/chemical/80646
Identifikatoren & physikalische Daten
| CAS No. | 6340-79-0 |
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| Summenformel | C10H9BrO3 |
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| Durchschnittliche Molmasse | 257,08 g/mol |
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| Monoisotopische Masse | 255,97350625 g/mol |
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| SMILES | O=C(O)CCC(=O)c1ccc(Br)cc1 |
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| InChIKey | ZODFRCZNTXLDDW-UHFFFAOYSA-N |
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| PubChem CID | 80646 |
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| ChEMBL | CHEMBL510918 |
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| EC No. | 228-732-8 |
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| DTXSID | DTXSID70212815 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
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| Polarare Oberfläche (TPSA) | 54,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 14 |
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| Formalladung | 0 |
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| Komplexität | 219 |
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| LogP (Verteilungskoeffizient) | 2.28 |
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| Schmelzpunkt | 148-152 °C (lit.) |
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| Siedepunkt | 147-150 °C |
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| Dichte | 1.5943 (rough estimate) |
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| Brechungsindex | 1.4620 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | Shiny Crystalline Flakes or Powder |
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| pKa (Säurekonstante) | 4.44±0.17(Predicted) |
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| Farbe | White to light beige |
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| BRN | 2104410 |
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| InChI | InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) |
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| InChIKey | ZODFRCZNTXLDDW-UHFFFAOYSA-N |
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| SMILES | C1(C=CC(Br)=CC=1)C(=O)CCC(=O)O |
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| CAS Datenbank | 6340-79-0(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29183000 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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