Ethylisothiocyanatoformiat

Ethyl isothiocyanatoformate

HCID 85320CAS 16182-04-0

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Grundinformationen

Standard-SMILES: CCOC(=O)N=C=S
InChIKey: BDTDECDAHYOJRO-UHFFFAOYSA-N
Summenformel: C4H5NO2S
Durchschnittliche Molmasse: 131,16 g/mol
Monoisotopische Masse: 131,0040994

Namen und Bezeichner

Bevorzugter Name: Ethyl isothiocyanatoformate
IUPAC: ethyl N-(sulfanylidenemethylidene)carbamate
Lokaler Name: Ethylisothiocyanatoformiat
Englischer Name: Ethoxycarbonyl Isothiocyanate
Summenformel: C4H5NO2S
Molmasse: 131.15

Namen und Synonyme

Ethyl isothiocyanatoformateCarbon(isothiocyanatidic) acid, ethyl esterEINECS 240-318-9DTXSID50167253NSC 158480RefChem:596237DTXCID3089744240-318-9Ethoxycarbonyl isothiocyanate16182-04-0Carbethoxy isothiocyanateEthoxycarbonylisothiocyanate

Weitere Namen anzeigen

CARBETHOXYISOTHIOCYANATEEthoxycarbonyl Mustard OilETHYL ISOTHIOCYANATOFORMATE,98%Ethyl isothiocyanatidocarbonate

ethyl N-(sulfanylidenemethylidene)carbamateETHYL CARBONISOTHIOCYANATIDATEO-ethyl carbonisothiocyanatidateCarbon(isothiocyanatidic)acid Ethyl EsterMFCD00004814carbonisothiocyanatidic acid, ethyl-NSC-158480ethyl N-carbothioylcarbamate

Datenbank-Bezeichner

CAS: 16182-04-0
PubChem CID: 85320
DTXSID: DTXSID50167253
UNII: WQY39AV49E
EC Number: 240-318-9
Nikkaji: J281J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 70,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 128

Physikochemische Eigenschaften

Siedepunkt: 56 °C18 · 56 °C18 mm Hg(lit.)
Dichte: 1.112 g/mL · 1.112 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.500(lit.)
Flammpunkt: 123 °F · 123 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in chloroform and ether.
Aggregatzustand: Oil
Wichte: 1.112 · 1.112
Farbe: Light Yellow
BRN: 606091 · 606091
InChI: InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3
InChIKey: BDTDECDAHYOJRO-UHFFFAOYSA-N
SMILES: C(N=C=S)(=O)OCC
CAS Datenbank: 16182 · 16182-04-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationCarbon(isothiocyanatidic) acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

F: 9-13-19-21
wgk: 3
ridadr: UN 2929 6.1/PG 2
hs_code: 29309090
risk_code: 23-36/37/38-42
hazard_code: T,Xi
safety_code: 23-26-36/37/39-45
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 3 InhalationEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenVersatile reagent for organic synthesis.Ethoxycarbonyl isothiocyanate is used as a building block in the synthesis of various heterocycles. It is also used for the synthesis of 1,2,4-oxadiazolidine-3,5-dione. It is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.