HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 66096Erstellt: 26. Oktober 2026
3-(Trifluormethoxy)benzoesure
TIMTEC-BB SBB006595 · RARECHEM AL BO 0437 · a,a,a-Trifluoro-m-anisic acid · 3-(TRIFLUOROMETHOXY)BENZOIC ACID · M-(TRIFLUOROMETHOXY)BENZOIC ACID · Inter-Trifluoroxide Benzoic Acids · 3-(Trifluoromethoxy)benzoicacid97% · Room trifluoromethoxy benzoic acid
https://huagongshe.com/de/chemical/66096
Identifikatoren & physikalische Daten
| CAS No. | 1014-81-9 |
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| Summenformel | C8H5F3O3 |
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| Durchschnittliche Molmasse | 206,12 g/mol |
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| Monoisotopische Masse | 206,01907868 g/mol |
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| SMILES | O=C(O)c1cccc(OC(F)(F)F)c1 |
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| InChIKey | OKPFIWIMBJNFSE-UHFFFAOYSA-N |
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| PubChem CID | 66096 |
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| ChEMBL | CHEMBL69854 |
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| EC No. | 213-802-2 |
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| DTXSID | DTXSID00143906 |
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| Lokaler Name | 3-(Trifluormethoxy)benzoesure |
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Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
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| Polarare Oberfläche (TPSA) | 46,5 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 6 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 14 |
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| Formalladung | 0 |
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| Komplexität | 214 |
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| Schmelzpunkt | 89-92 °C (lit.) |
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| Siedepunkt | 203°C (rough estimate) |
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| Dichte | 1.4251 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Löslichkeit | soluble in Methanol |
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| pKa (Säurekonstante) | 3.82±0.10(Predicted) |
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| Aggregatzustand | Powder |
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| Farbe | White |
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| BRN | 2579574 |
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| InChI | InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) |
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| InChIKey | OKPFIWIMBJNFSE-UHFFFAOYSA-N |
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| SMILES | C(O)(=O)C1=CC=CC(OC(F)(F)F)=C1 |
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| CAS Datenbank | 1014-81-9(CAS DataBase Reference) |
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| NIST chemische Informationen | M-trifluoromethoxybenzoic acid(1014-81-9) |
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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 49 reports by companies from 7 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 | 29189900 |
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| R-Sätze (R) | 36/37/38-R36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36-37/39-S37/39-S26 |
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| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
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| Lagerklasse | 11 - Combustible Solids |
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