4-Fluoro-3-nitrotoluene
1-Fluoro-4-methyl-2-nitrobenzene · 2-Fluoro-5-methylnitrobenzene · TIMTEC-BB SBB008624 · 3-nitro-4-fluorotoluol · 4-FLUORO-3-NITROTOLUENE · 3-NITRO-4-FLUOROTOLUENE · 4-Fluoride-3-Nitrotoluene · 4-Fluoro-3-nitrotoluene>4-Fluoro-3-nitrotoluene99%
Identifikatoren & physikalische Daten
| CAS No. | 446-11-7 |
|---|---|
| Summenformel | C7H6FNO2 |
| Durchschnittliche Molmasse | 155,13 g/mol |
| Monoisotopische Masse | 155,03825665 g/mol |
| SMILES | Cc1ccc(F)c([N+](=O)[O-])c1 |
| InChIKey | OORBDHOQLZRIQR-UHFFFAOYSA-N |
| PubChem CID | 136287 |
| EC No. | 670-378-5 |
| DTXSID | DTXSID40196234 |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 157 |
| Schmelzpunkt | 28 °C |
| Siedepunkt | 241 °C |
| Dichte | 1.262 |
| Brechungsindex | 1.524 |
| Flammpunkt | 22 °C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Wichte | 1.262 |
| Farbe | Red-brown |
| InChI | InChI=1S/C7H6FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 |
| InChIKey | OORBDHOQLZRIQR-UHFFFAOYSA-N |
| SMILES | C1(F)=CC=C(C)C=C1[N+]([O-])=O |
| CAS Datenbank | 446-11-7(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Fluoro-3-nitrotoluene(446-11-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P262, P264, P270, P271, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Zollcode | 2904990090 |
| R-Sätze (R) | 20/21/22-36/37/38-34 |
| Gefahrensymbole | Xi,C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-45-36/37/39 |
| Gefahrenklasse | 6.1 |
Anwendungen & Verwendung
Beschreibung
The molecular structure of 4-fluoro-3-nitrotoluene contains four functional groups: benzene ring, fluorine atom, nitro group and methyl group. Among them, the benzene ring is the basic structural unit of aromatic compounds, the fluorine atom has a strong electron-withdrawing property, the nitro group is a strong electron-withdrawing group, and the methyl group is an electron-donating group. 4-fluoro-3-nitrotoluene has a wide range of applications in organic synthesis, mainly as a pharmaceutical and pesticide intermediate. For example, it can be used to synthesize a variety of drugs, such as cardiovascular drugs, anti-inflammatory drugs, antibiotics, etc. In pesticides, 4-fluoro-3-nitrotoluene can prepare herbicides, fungicides, insecticides, etc. In addition, 4-fluoro-3-nitrotoluene can also be used as an intermediate in synthetic dyes, plastics, synthetic fibers, etc. In analytical chemistry, it can be used as a standard solution for titration analysis, calibration of instruments and devices, evaluation methods, working standards, quality assurance/quality control, etc.
Verwenden
4-Fluoro-3-nitrotoluene serves as an electrophile in SNAr etherification reactions and acts as a reagent for synthesizing quinoline-based diamines, including quinolin-4-yl)-N3-(4-methyl-2-nitrophenyl)-propane-1,3-diamine and N1-(7-Chloroquinolin-4-yl)-N2-(2-((4-methyl-2-nitrophenyl)amino)ethyl)ethane-1,2-diamine[1][2].