HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Fluor-1H-indol-2-carbonsure
5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID · 5-F-ICA · AKOS JY2082860 · TIMTEC-BB SBB010058 · 2-CARBOXY-5-FLUOROINDOLE · 2-Carboxy-5-fluoro-1H-indole · 5-Fluor-1H-indol-2-carbonsure · 5-FLUOROINDOLE-2-CARBOXYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 399-76-8 |
|---|---|
| Summenformel | C9H6FNO2 |
| Durchschnittliche Molmasse | 179,15 g/mol |
| Monoisotopische Masse | 179,03825665 g/mol |
| SMILES | O=C(O)c1cc2cc(F)ccc2[nH]1 |
| InChIKey | WTXBRZCVLDTWLP-UHFFFAOYSA-N |
| PubChem CID | 1820 |
| ChEMBL | CHEMBL23507 |
| ChEBI | CHEBI:111276 |
| EC No. | 206-919-5 |
| DTXSID | DTXSID10192945 |
| Lokaler Name | 5-Fluor-1H-indol-2-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 53,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 222 |
| Collision Cross Section | 145.3 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 259 °C (dec.)(lit.) |
| Siedepunkt | 422.2±25.0 °C(Predicted) |
| Dichte | 1.3231 (estimate) |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 4.27±0.30(Predicted) |
| Farbe | Yellow-brown |
| Löslichkeit | Insoluble |
| BRN | 153217 |
| InChI | InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13) |
| InChIKey | WTXBRZCVLDTWLP-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(F)C=C2)C=C1C(O)=O |
| CAS Datenbank | 399-76-8(CAS DataBase Reference) |
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38-15-10 |
| Gefahrensymbole | Xi,F |
| Sicherheitshinweise (S) | 26-37/39-43-36-7/8 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Fluoroindole-2-carboxylic acid,is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.