Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate

HCID 3419522

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Grundinformationen

CAS: 85716-85-4
Standard-SMILES: CCOC(=O)c1c(N=C=S)sc(C)c1C
InChIKey: ONDWCCQQWAIQRH-UHFFFAOYSA-N
Summenformel: C10H11NO2S2
Durchschnittliche Molmasse: 241,3 g/mol
Monoisotopische Masse: 241,02312094

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
IUPAC: ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
Englischer Name: Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
Summenformel: C10H11NO2S2
Molmasse: 241.33

Namen und Synonyme

ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate85716-85-4SCHEMBL1620073DTXSID70392323ONDWCCQQWAIQRH-UHFFFAOYSA-NKDA71685AKOS000122535EN300-01271G26686ETHYL2-ISOTHIOCYANATO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLATE3-Thiophenecarboxylic acid, 2-isothiocyanato-4,5-dimethyl-, ethyl ester

Datenbank-Bezeichner

CAS: 85716-85-4
PubChem CID: 3419522
DTXSID: DTXSID70392323
EC Number: 155-006-7
Nikkaji: J1.586.611J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,3
Polarare Oberfläche (TPSA): 99 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 289

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-71 °C(Solv: hexane (110-54-3))
Siedepunkt: 384.3 · 384.3±42.0 °C(Predicted)
Dichte: 1.24 · 1.24±0.1 g/cm3(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

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]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P342+P316, P362+P364, P403, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)