2-Chloro-1,3-bis(dimethylamino)trimethinium hexafluorophosphate

HCID 10590807CAS 249561-98-6

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Grundinformationen

Standard-SMILES: CN(C)/C=C(\Cl)C=[N+](C)C.F[P-](F)(F)(F)(F)F
InChIKey: PIUHAULDXSPPQV-UHFFFAOYSA-N
Summenformel: C7H14ClF6N2P
Durchschnittliche Molmasse: 306,62 g/mol

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-1,3-bis(dimethylamino)trimethinium hexafluorophosphate
IUPAC: [(Z)-2-chloro-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate
Englischer Name: 2-Chloro-1,3-dimethylamino trimethinium hexafluorophosphate
Summenformel: C7H14ClF6N2P
Molmasse: 306.62

Namen und Synonyme

291756-76-82-Chloro-1,3-bis(dimethylamino)trimethinium hexafluorophosphate(Z)-N-(2-CHLORO-3-(DIMETHYLAMINO)ALLYLIDENE)-N-METHYLMETHANAMINIUM HEXAFLUOROPHOSPHATE(V)Vinamidinium hexaflurophophateX3ESZ1676P2-Propen-1-aminium, 2-chloro-3-(dimethylamino)-N,N-dimethyl-, (2Z)-, hexafluorophosphate(1-) (1:1)Methanaminium, N-[2-chloro-3-(dimethylamino)-2-propen-1-ylidene]-N-methyl-, hexafluorophosphate(1-) (1:1)EC 619-785-1Methanaminium, N-((2Z)-2-chloro-3-(dimethylamino)-2-propenylidene)-N-methyl-, hexafluorophosphate(1-)(2Z)-2-chloro-3-(dimethylamino)-N,N-dimethylprop-2-en-1-iminium hexafluorophosphateN-(2-Chloro-3-(dimethylamino)-2-propenylidene)-N-methylmethanaminuium hexafluorophosphateMethanaminium, N-(2-chloro-3-(dimethylamino)-2-propenylidene)-N-methyl-, hexafluorophosphate(1-)

Weitere Namen anzeigen

HexaflurophosphateEtoricoxib Intermediate 4hexafluoro-λ5-phosphanuide2-Chloro-1,3- Bis(Dimethylamino)TrimeEtoricoxib Impurit 27 HexafluorophosphateEtoricoxib Impurity 56 Hexafluorophosphate

Methanaminium, N-(2-chloro-3-(dimethylamino)-2-propen-1-ylidene)-N-methyl-, hexafluorophosphate(1-) (1:1)RefChem:468219692-010-2249561-98-6N-(2-Chloro-3-(dimethylamino)allylidene)-N-methylmethanaminium hexafluorophosphate(V)(Z)-N-[2-Chloro-3-(dimethylamino)allylidene]-N-methylmethanaminium HexafluorophosphateMFCD084582552-Chloro-1,3-bis(dimentylamino)trimethinium hexafluorophosphate

Datenbank-Bezeichner

CAS: 249561-98-6、291756-76-8
PubChem CID: 10590807
UNII: X3ESZ1676P
EC Number: 619-785-1、692-010-2

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 6,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 201

Physikochemische Eigenschaften

storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
Farbe: Off-white
InChI: InChI=1S/C7H14ClN2.F6P/c1-9(2)5-7(8)6-10(3)4;1-7(2,3,4,5)6/h5-6H,1-4H3;/q+1;-1
InChIKey: PIUHAULDXSPPQV-UHFFFAOYSA-N
SMILES: C(/Cl)(=C\N(C)C)\C=[N+](\C)/C.[P-](F)(F)(F)(F)(F)F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 23-05-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/8000

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (100%)

Skin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-CHLORO-1,3-DIMETHYLAMINO TRIMETHINIUM HEXAFLUOROPHOSPHATE is an impurity in the synthesis of Etoricoxib (E934100), a specific inhibitor of COX-2. It is also used in the synthesis of selective GlyT1 inhibitors.