S,S-Dimethylcyanimidodithio-carbonat

Dimethyl N-cyanodithioiminocarbonate

HCID 66289CAS 10191-60-3

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Grundinformationen

Standard-SMILES: CSC(=NC#N)SC
InChIKey: IULFXBLVJIPESI-UHFFFAOYSA-N
Summenformel: C4H6N2S2
Durchschnittliche Molmasse: 146,2 g/mol
Monoisotopische Masse: 145,99724019

Überblick

RN and structure given in first source

Namen und Bezeichner

Bevorzugter Name: Dimethyl N-cyanodithioiminocarbonate
IUPAC: bis(methylsulfanyl)methylidenecyanamide
Lokaler Name: S,S-Dimethylcyanimidodithio-carbonat
Englischer Name: N-Cyanoimido-S,S-dimethyl-dithiocarbonate
Summenformel: C4H6N2S2
Molmasse: 146.23

Namen und Synonyme

10191-60-3Dimethyl cyanocarbonimidodithioateDimethyl N-cyanodithioiminocarbonateCarbonimidodithioic acid, cyano-, dimethyl esterDimethyl N-cyanoimidodithiocarbonateDimethyl cyanimidodithiocarbonateDimethyl cyanoiminodithiocarbonateS,S-Dimethyl (N-cyanoimido)dithiocarbonate9FOJ4L7GGNImidocarbonic acid, cyanodithio-, dimethyl esterNSC-145987DMCCT

Weitere Namen anzeigen

N-CYANO-S,S-DIMETHYLDITHIOIMIDOCARBONATEN-Cyano-SAKOS 91434N-Cyanoimido-SN-Cyanoimido-S,S-dimα-mercaptoacetic aci

RefChem:134232233-467-6N-Cyanoimido-S,S-dimethyl-dithiocarbonateDimethyl cyanodithioiminocarbonatebis(methylsulfanyl)methylidenecyanamideDimethyl N-CyanodithiocarbonimidateS,S-Dimethyl cyanoimidodithiocarbonate(Cyanoimino)bis(methylthio)methane

Datenbank-Bezeichner

CAS: 10191-60-3
PubChem CID: 66289
DTXSID: DTXSID3064986
UNII: 9FOJ4L7GGN
EC Number: 233-467-6
Nikkaji: J208.415E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 86,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 126

Physikochemische Eigenschaften

Schmelzpunkt: 45 · 45-50 °C (lit.)
Siedepunkt: 229.6 · 229.6±23.0 °C(Predicted)
Dichte: 1.298 · 1.298 (estimate)
Brechungsindex: 1.5 · 1.5000 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Slightly soluble in methanol.
Aggregatzustand: solid
pka: -5.1 · -5.10±0.50(Predicted)
BRN: 635998 · 635998
InChI: InChI=1S/C4H6N2S2/c1-7-4(8-2)6-3-5/h1-2H3
InChIKey: IULFXBLVJIPESI-UHFFFAOYSA-N
SMILES: C(=N/C#N)(/SC)\SC
CAS Datenbank: 10191 · 10191-60-3(CAS DataBase Reference)
NIST chemische Informationen: N-Cyano-s,s'-dimethyldithioimido carbonate(10191-60-3)
EPA chemische Informationen: Carbonimidodithioic acid, cyano-, dimethyl ester (10191-60-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, 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

Regulatory Information · 2 Einträge

Status: Active Update: 10-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33695

Dimethyl-N-cyanodithioiminocarbonate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (14.3%)

Sicherheitsdaten

F: 13-19
wgk: 3
tsca: TSCA listed
ridadr: UN 1759 8/PG 2
hs_code: 29309090
risk_code: 22-34-23/24/25-36/37
hazard_code: C,T
safety_code: 26-36/37/39-45-38-28A-7/9
hazard_class: 6.1
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationCarbonimidodithioic acid, N-cyano-, dimethyl ester: INACTIVE

Anwendungen · 1 Eintrag

VerwendenDimethyl cyanodithioiminocarbonate has been used in the synthesis of 4-methylthiopyrazolo[1,5-a]-1,3,5-triazines, methylsulfanylpyrimidines, cyanoguanidines and N-aryl-6-methylsulfanyl-4-oxopyrimidine-5-carbonitriles. It has been also used in the synthesis of methylsulfanyl derivatives of azoloazines and azoloazoles.