2-Cyanoethanethioamide

HCID 1416277

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Grundinformationen

CAS: 7357-70-2
Standard-SMILES: N#CCC(N)=S
InChIKey: BHPYMZQTCPRLNR-UHFFFAOYSA-N
Summenformel: C3H4N2S
Durchschnittliche Molmasse: 100,14 g/mol
Monoisotopische Masse: 100,00951913

Namen und Bezeichner

Bevorzugter Name: 2-Cyanoethanethioamide
IUPAC: 2-cyanoethanethioamide
Englischer Name: 2-Cyanothioacetamide
Summenformel: C3H4N2S
Molmasse: 100.14

Namen und Synonyme

2-CyanoethanethioamideRefChem:470732615-994-72-Cyanothioacetamide7357-70-2CyanothioacetamideEthanethioamide, 2-cyano-(Cyano)thioacetamideMFCD000100252-cyano-thioacetamidealpha-cyanothioacetamidecyanthioacetamide

Weitere Namen anzeigen

AKOS 92217AURORA 15324cyanothoacetamideOTAVA-BB BB0109870010Cyanothioacetamide 98%Cyanothioacetamide-98%2-CyanothioacetaMide 97%

cyanoacetothioamide2-CyanothioactamideNSC534053-amino-3-thioxopropanenitrileCyanoethanethioamide2-cyano-ethanethioamide2-Cyanothioacetamide, 97%SCHEMBL191971

Datenbank-Bezeichner

CAS: 7357-70-2
PubChem CID: 1416277
DTXSID: DTXSID80223770
EC Number: 615-994-7
Nikkaji: J258.989C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 81,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 98,6

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-120 °C (lit.)
Siedepunkt: 264 · 264.0±42.0 °C(Predicted)
Dichte: 1.241 · 1.241 (estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 12.18 · 12.18±0.29(Predicted)
Aggregatzustand: Needles or Powder
Farbe: Beige to brown
Wasserlöslichkeit: Does not mix well with water.
BRN: 1699934 · 1699934
InChI: InChI=1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6)
InChIKey: BHPYMZQTCPRLNR-UHFFFAOYSA-N
SMILES: C(N)(=S)CC#N
CAS Datenbank: 7357 · 7357-70-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (98%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 29309090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
hazard_note: Harmful/Light Sensitive
safety_code: 26-37/39-36/37/39-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Cyanothioacetamide was used in the synthesis of 3,4-trans-4-aryl-3-(1-pyridinio)-1,2,3,4-tetrahydropyridine-6-thiolates and bis[6-(2-aryl)-2-thioxo-1,2-dihydropyridine-3-carbonitrile]. 2-Cyanothioacetamide is used as a building block for 2-pyridothiones. It can be used in agrochemical, pharmaceutical and dyestuff field etc,.