Grundinformationen
- CAS
64248-62-0- Standard-SMILES
N#Cc1ccc(F)c(F)c1- InChIKey
BTBFCBQZFMQBNT-UHFFFAOYSA-N- Summenformel
- C7H3F2N
- Durchschnittliche Molmasse
- 139,1 g/mol
- Monoisotopische Masse
- 139,02335554
Namen und Bezeichner
- Bevorzugter Name
- 3,4-Difluorobenzonitrile
- IUPAC
- 3,4-difluorobenzonitrile
- Lokaler Name
- 3,4-Difluorbenzonitril
- Englischer Name
- 3,4-Difluorobenzonitrile
- Summenformel
- C7H3F2N
- Molmasse
- 139.1
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
64248-62-0- PubChem CID
- 587203
- DTXSID
DTXSID00214463- EC Number
- 264-751-8
- Nikkaji
- J310.085E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 23,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 160
Physikochemische Eigenschaften
- Schmelzpunkt
- 52 · 52-54 °C (lit.)
- Siedepunkt
- 180 °C · 180 °C
- Dichte
- 1.249 · 1.2490 (estimate)
- Flammpunkt
- 157 °F · 157 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- soluble in Methanol
- Aggregatzustand
- powder to lump
- Farbe
- White to Light yellow
- BRN
- 2082224 · 2082224
- InChI
- InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
- InChIKey
- BTBFCBQZFMQBNT-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(F)C(F)=C1
- CAS Datenbank
- 64248 · 64248-62-0(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (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.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic
- safety_code
- 26-36/37-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Darstellung
synthetischeThe 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%.
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