5-Isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile

HCID 25019980

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Grundinformationen

CAS: 951753-87-0
Standard-SMILES: N#Cc1ncc(N=C=S)cc1C(F)(F)F
InChIKey: NQNLQGJLAVDALO-UHFFFAOYSA-N
Summenformel: C8H2F3N3S
Durchschnittliche Molmasse: 229,18 g/mol
Monoisotopische Masse: 228,99215274

Namen und Bezeichner

Bevorzugter Name: 5-Isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile
IUPAC: 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile
Englischer Name: 5-isothiocyanato-3-(trifluoromethyl)picolinonitrile
Summenformel: C8H2F3N3S
Molmasse: 229.18

Namen und Synonyme

951753-87-05-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrileRefChem:536490837-528-35-isothiocyanato-3-(trifluoromethyl)picolinonitrileMFCD183827425-Isothiocyanato-3-(trifluoromethyl)-picolinonitrileSCHEMBL9088402-Cyano-5-(isothiocyanato)-3-(trifluoromethyl)pyridine5-Isothiocyanato-3-(trifluoromethyl)-2-pyridinecarbonitrileApalutamide Impurity 115C8H2F3N3S

Weitere Namen anzeigen

951735-87-0Apalutamide Inter.Apalutamide Impurity 985-Isothiocyanato-3-(trifluoromethyl)2-cyanopyridine5-Isothiocyanato-2-cyano-3-(trifluoromethyl)pyridine5-isothiocyanato-3- (trifluoromethyl) pyridine-2-cyano2-Pyridinecarbonitrile, 5-isothiocyanato-3-(trifluoromethyl)-

9SY95P8P87AT1780AT17809AC-31087AS-84072SY129080DB-203271F567690

Datenbank-Bezeichner

CAS: 951753-87-0
PubChem CID: 25019980
UNII: 9SY95P8P87
EC Number: 837-528-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 81,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 326

Physikochemische Eigenschaften

Siedepunkt: 367.7 · 367.7±42.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: -5.54 · -5.54±0.21(Predicted)
InChI: InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H
InChIKey: NQNLQGJLAVDALO-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(N=C=S)C=C1C(F)(F)F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.