5-(Trifluoromethyl)-1,3,4-thiadiazole-2(3H)-thione

HCID 178506284CAS 37461-62-4

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Grundinformationen

Standard-SMILES: FC(F)(F)c1nnc(S)s1
InChIKey: MYBNRTPEGGJIBD-UHFFFAOYSA-N
Summenformel: C3HF3N2S2
Durchschnittliche Molmasse: 186,18 g/mol
Monoisotopische Masse: 185,95332487

Namen und Bezeichner

Bevorzugter Name: 5-(Trifluoromethyl)-1,3,4-thiadiazole-2(3H)-thione
IUPAC: 5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione
Englischer Name: 5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL HYDROSULFIDE
Summenformel: C3HF3N2S2
Molmasse: 186.18

Namen und Synonyme

37461-62-45-(Trifluoromethyl)-1,3,4-thiadiazole-2(3H)-thione5-(trifluoromethyl)-1,3,4-thiadiazole-2-thiolDTXSID80629718RefChem:531731DTXCID80580471856-891-95-TRIFLUOROMETHYL-[1,3,4]THIADIAZOLE-2-THIOL5-(TRIFLUOROMETHYL)-3H-1,3,4-THIADIAZOLE-2-THIONEMFCD06803666C3HF3N2S2SCHEMBL3394308

Weitere Namen anzeigen

AKOS TOT-07121,3,4-Thiadiazole-2(3H)-thione, 5-(trifluoromethyl)-5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL HYDROSULFIDE

SCHEMBL5074604SCHEMBL18071624MBA46162SBB090392AKOS003677196AS-5846AT18934CS-0309105

Datenbank-Bezeichner

CAS: 37461-62-4
PubChem CID: 23006972

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 81,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 196

Physikochemische Eigenschaften

Siedepunkt: 127.2 · 127.2±50.0 °C(Predicted)
Dichte: 1.88 · 1.88±0.1 g/cm3(Predicted)
pka: 4.82 · 4.82±0.40(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

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

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.