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HCID 520989Erstellt: 26. Oktober 2026
3-Chloro-4-fluorobenzoic acid
RARECHEM AL BO 0274 · TIMTEC-BB SBB003796 · 1-chloro-3-fluorobezene · 4-FLUORO-3-CHLOROBENZOIC ACID · 3-CHLORO-4-FLUOROBENZOIC ACID · 3-chloro-4-fluorobenzioc acid · 3-Chloro-4-fluorobenzoicacid98% · Benzoic acid, 3-chloro-4-fluoro-
https://huagongshe.com/de/chemical/520989
Identifikatoren & physikalische Daten
| CAS No. | 403-16-7 |
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| Summenformel | C7H4ClFO2 |
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| Durchschnittliche Molmasse | 174,55 g/mol |
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| Monoisotopische Masse | 173,98838527 g/mol |
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| SMILES | O=C(O)c1ccc(F)c(Cl)c1 |
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| InChIKey | PKTSBFXIHLYGEY-UHFFFAOYSA-N |
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| PubChem CID | 520989 |
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| EC No. | 609-818-8 |
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| DTXSID | DTXSID70334521 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
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| Polarare Oberfläche (TPSA) | 37,3 |
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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 | 11 |
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| Formalladung | 0 |
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| Komplexität | 163 |
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| Schmelzpunkt | 133-135 °C(lit.) |
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| Siedepunkt | 92°C/22mm |
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| Dichte | 1.4016 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | powder to crystal |
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| pKa (Säurekonstante) | 3.77±0.10(Predicted) |
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| Farbe | White to Light yellow to Light orange |
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| BRN | 2574799 |
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| InChI | InChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11) |
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| InChIKey | PKTSBFXIHLYGEY-UHFFFAOYSA-N |
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| SMILES | C(O)(=O)C1=CC=C(F)C(Cl)=C1 |
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| CAS Datenbank | 403-16-7(CAS DataBase Reference) |
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| EPA chemische Informationen | Benzoic acid, 3-chloro-4-fluoro- (403-16-7) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.WarningH315 (90.9%): 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 11 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
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| Hazard Classes and Categories | Skin Irrit. 2 (90.9%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| Zollcode | 29163990 |
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| R-Sätze (R) | 36/37/38-20/21/22 |
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| Gefahrensymbole | Xi,Xn |
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| Sicherheitshinweise (S) | 37/39-26-36-24/25 |
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| Gefahrenklasse | IRRITANT |
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