Trifluoroethanethioamide

HCID 4425751CAS 421-52-3

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Grundinformationen

Standard-SMILES: NC(=S)C(F)(F)F
InChIKey: VZBAIMIVLDKBTE-UHFFFAOYSA-N
Summenformel: C2H2F3NS
Durchschnittliche Molmasse: 129,11 g/mol
Monoisotopische Masse: 128,98600473

Namen und Bezeichner

Bevorzugter Name: Trifluoroethanethioamide
IUPAC: 2,2,2-trifluoroethanethioamide
Englischer Name: 2,2,2-trifluoroethanethioamide
Summenformel: C2H2F3NS
Molmasse: 129.1

Namen und Synonyme

trifluoroethanethioamideRefChem:899584676-337-82,2,2-trifluoroethanethioamide421-52-32,2,2-TrifluorothioacetamidetrifluorothioacetamideMFCD020938442,2,2-Trifluorothioacetamide, tech.C2H2F3NSNSC3814302,2,2,-trifluorothioacetamide

Weitere Namen anzeigen

SCHEMBL1431301DTXSID604031592,2,2-TrifluoroethanethioacetaMideEthanethioaMide, 2,2,2-trifluoro-SBB0564892,2,2-trifluoroethanimidothioic acidAKOS006279929NSC-381430

Datenbank-Bezeichner

CAS: 421-52-3
PubChem CID: 4425751
DTXSID: DTXSID60403159
EC Number: 676-337-8
Nikkaji: J1.785.091A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 58,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 85

Physikochemische Eigenschaften

Schmelzpunkt: 42 · 42-43 °C(Solv: ethyl ether (60-29-7))
Siedepunkt: 40 °C · 40 °C(Press: 2 Torr)
Dichte: 1.49 · 1.49
Brechungsindex: 1.434 · 1.434
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 11.02 · 11.02±0.29(Predicted)
InChI: InChI=1S/C2H2F3NS/c3-2(4,5)1(6)7/h(H2,6,7)
InChIKey: VZBAIMIVLDKBTE-UHFFFAOYSA-N
SMILES: C(N)(=S)C(F)(F)F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (13.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (13.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (86.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (13.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (13.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 22 reports by companies from 5 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. 4 (13.6%)；Acute Tox. 4 (13.6%)；Skin Irrit. 2 (13.6%)；Skin Sens. 1 (86.4%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (13.6%)；STOT SE 3 (13.6%)