Methyl 2-isothiocyanatoacetate

HCID 140795CAS 21055-37-8

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Grundinformationen

Standard-SMILES: COC(=O)CN=C=S
InChIKey: GOWGDPFDGIPFIK-UHFFFAOYSA-N
Summenformel: C4H5NO2S
Durchschnittliche Molmasse: 131,16 g/mol
Monoisotopische Masse: 131,00409958

Namen und Bezeichner

Bevorzugter Name: Methyl 2-isothiocyanatoacetate
IUPAC: methyl 2-isothiocyanatoacetate
Englischer Name: Methyl 2-isothiocyanatoacetate
Summenformel: C4H5NO2S
Molmasse: 131.15

Namen und Synonyme

Methyl 2-isothiocyanatoacetateDTXSID30175275NSC 218418RefChem:157353DTXCID8097766GOWGDPFDGIPFIK-UHFFFAOYSA-N21055-37-8Methyl isothiocyanatoacetateAcetic acid, 2-isothiocyanato-, methyl estermethyl 2-isothiocyanato acetateMETHYL2-ISOTHIOCYANATOACETATEMFCD00041119

Weitere Namen anzeigen

2-Methyl isothiocyanate2-isothiocyanatoacetatethyl 2-isothiocyanatoacetateMETHYL 2-ISOTHIOCYATOACETATEGlycine,N-carbonothioyl-,methylesterIsothiocyanatoacetic acid methyl ester

Acetic acid, isothiocyanato-, methyl esterMethyl 2-isothiocyanoacetatemethyl-2-isothiocyanatoacetateMethyl isothiocyanatoacetate #SCHEMBL544155Methyl N-(thioxomethylene)glycinateNSC218418AKOS000212196

Datenbank-Bezeichner

CAS: 21055-37-8
PubChem CID: 140795
DTXSID: DTXSID30175275
EC Number: 670-339-2
Nikkaji: J364.661K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 70,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 128

Physikochemische Eigenschaften

Siedepunkt: 138 °C · 138 °C
Dichte: 1.21 · 1.210
Brechungsindex: 1.52 · 1.5200
Flammpunkt: 137 · 137-138°C/35mm
BRN: 2074764 · 2074764
CAS Datenbank: 21055 · 21055-37-8(CAS DataBase Reference)

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]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (83.3%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.