Tetrafluorterephthalonitril

Tetrafluoroterephthalonitrile

HCID 15783CAS 1835-49-0

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Grundinformationen

Standard-SMILES: N#Cc1c(F)c(F)c(C#N)c(F)c1F
InChIKey: PCRSJGWFEMHHEW-UHFFFAOYSA-N
Summenformel: C8F4N2
Durchschnittliche Molmasse: 200,09 g/mol
Monoisotopische Masse: 199,99976066

Namen und Bezeichner

Bevorzugter Name: Tetrafluoroterephthalonitrile
IUPAC: 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile
Lokaler Name: Tetrafluorterephthalonitril
Englischer Name: Tetrafluoroterephthalonitrile
Summenformel: C8F4N2
Molmasse: 200.09

Namen und Synonyme

Tetrafluoroterephthalonitrile1835-49-01,4-BENZENEDICARBONITRILE, 2,3,5,6-TETRAFLUORO-2,3,5,6-Tetrafluoro-1,4-benzenedicarbonitrileTerephthalonitrile, tetrafluoro-K9NAY7JK97NSC-97007DTXSID1075141TFTPNRefChem:188591DTXCID4035839217-397-3

Weitere Namen anzeigen

etrafluoroterephthalonitrileJJFCdiamond2031JACS-1835-49-0uoroterephthaLTetrafluorobenzonitrilePTFEtwo of benzenenitrile

2,3,5,6-TetrafluoroterephthalonitrileDiamond 20312,3,5,6-tetrafluorobenzene-1,4-dicarbonitrilePerfluoroterephthalonitrile1,4-DicyanotetrafluorobenzeneMFCD00001776TetrafluoroterephthalodinitrileEINECS 217-397-3

Datenbank-Bezeichner

CAS: 1835-49-0
PubChem CID: 15783
DTXSID: DTXSID1075141
ChEMBL: CHEMBL3248223
UNII: K9NAY7JK97
EC Number: 217-397-3
Nikkaji: J1.782E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 47,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 266

Physikochemische Eigenschaften

Schmelzpunkt: 197 · 197-199 °C (lit.)
Siedepunkt: 243.3 · 243.3±40.0 °C(Predicted)
Dichte: 1.6184 · 1.6184 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in hot methanol.
Aggregatzustand: Solid
Farbe: White to Light yellow
InChI: InChI=1S/C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
InChIKey: PCRSJGWFEMHHEW-UHFFFAOYSA-N
SMILES: C1(C#N)=C(F)C(F)=C(C#N)C(F)=C1F
CAS Datenbank: 1835 · 1835-49-0(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,4-Benzenedicarbonitrile, 2,3,5,6-tetrafluoro-(1835-49-0)
EPA chemische Informationen: Tetrafluoroterephthalonitrile (1835-49-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (97.8%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 29269090
RTECS-Nr.: CZ1955000
risk_code: 25-36/37/38-20/21-23/24/25-36/37/39-20/21/22
Toxizität: mouse,LD50,oral,56mg/kg (56mg/kg),Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978.
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 26-45-37/39-22-36/37/39-27
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3