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HCID 587203Erstellt: 27. Oktober 2026
3,4-Difluorbenzonitril
3,4-fluorobenzonitrile · 3,4-Difluorobenzonit · 3, 4-difluoronitrile · LABOTEST-BB LT00847816 · 3,4-DIFLUOROBENZONITRILE · 3,4-Difluorobenznitriled · 3,4-difluorobenzylnitrile · 3,4- twoFluorobenzonitrile
https://huagongshe.com/de/chemical/587203
Identifikatoren & physikalische Daten
| CAS No. | 64248-62-0 |
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| Summenformel | C7H3F2N |
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| Durchschnittliche Molmasse | 139,1 g/mol |
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| Monoisotopische Masse | 139,02335554 g/mol |
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| SMILES | N#Cc1ccc(F)c(F)c1 |
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| InChIKey | BTBFCBQZFMQBNT-UHFFFAOYSA-N |
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| PubChem CID | 587203 |
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| EC No. | 264-751-8 |
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| DTXSID | DTXSID00214463 |
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| Lokaler Name | 3,4-Difluorbenzonitril |
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Chemische & physikalische Eigenschaften
| XLogP | 2 |
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| Polarare Oberfläche (TPSA) | 23,8 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 10 |
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| Formalladung | 0 |
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| Komplexität | 160 |
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| Schmelzpunkt | 52-54 °C (lit.) |
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| Siedepunkt | 180 °C |
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| Dichte | 1.2490 (estimate) |
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| Flammpunkt | 157 °F |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Löslichkeit | soluble in Methanol |
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| Aggregatzustand | powder to lump |
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| Farbe | White to Light yellow |
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| BRN | 2082224 |
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| InChI | InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H |
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| InChIKey | BTBFCBQZFMQBNT-UHFFFAOYSA-N |
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| SMILES | C(#N)C1=CC=C(F)C(F)=C1 |
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| CAS Datenbank | 64248-62-0(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (92.2%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| UN-Transportnummer | UN 1325 4.1/PG 2 |
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| Zollcode | 29269090 |
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| R-Sätze (R) | 20/21/22-36/37/38 |
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| Gefahrensymbole | Xn,T,Xi |
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| hazard_note | Toxic |
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| Sicherheitshinweise (S) | 26-36/37-36/37/39 |
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| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
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| Verpackungsgruppe | III |
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| Lagerklasse | 4.1B - Flammable solid hazardous materials |
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Herstellung & Synthese
synthetische
The preparation of 3,4-Difluorobenzonitrile is as follows:To the dry reactor was added 289.6 kg (1.843 kmoles) of 3,4-difluorobenzamide and 800 kg of dichloroethane solution, 241.2 kg (2.02 kmoles) of dichlorosulfoxide and catalyst DMF I.5 And the reaction was carried out at 50 ° C for 5 hours with stirring. After the reaction was complete, the reaction solution was poured into ice water with stirring and the mixture was separated to obtain a crude product having a qualitative content of 96% of 3,4-difluorobenzonitrile 259.1 kg (1.788 kmoles) in 97% yield. The crude product was distilled to give a qualitative content of 99% of 3,4,8-difluorobenzonitrile 248.6 kg (1.77 kmoles) and a distillation yield of 99%.