Ethyl isocyanatoacetate (HCID 76283)

Namen und Bezeichner

Bevorzugter Name: Ethyl isocyanatoacetate
IUPAC: ethyl 2-isocyanatoacetate
Lokaler Name: Ethylisocyanatoacetat
Englischer Name: Ethyl Isocyanatoacetate
Summenformel: C5H7NO3
Molmasse: 129.11

Namen und Synonyme

Ethyl isocyanatoacetate2949-22-6Isocyanatoacetic acid ethyl esterCarbethoxymethyl isocyanateEthoxycarbonylmethyl isocyanateAcetic acid, isocyanato-, ethyl esterIsocyanatoethyl acetateAcetic acid, 2-isocyanato-, ethyl esterEthyl glycolate isocyanateethyl N-(oxomethylene)glycinateNSC 6276EINECS 220-967-4

Weitere Namen anzeigen

ETHYL 2-ISOCYANATOACETATEEthyl isocyanotoacetateSM-Ⅱ-1Ethyl isocyanacetateEthyl isocynato acetateethylglycolateisocyanate

NSC 56429AI3-52377DTXSID3062738glycine, N-carbonyl-, ethyl esterACETIC ACID,ISOCYANATO,ETHYL ESTERRefChem:138963DTXCID8038011220-967-4

Datenbank-Bezeichner

CAS: 2949-22-6
PubChem CID: 76283
DTXSID: DTXSID3062738
EC Number: 220-967-4
Nikkaji: J208.648D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 55,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 137

Physikochemische Eigenschaften

Siedepunkt: 67 · 67-68 °C/11 mmHg (lit.)
Dichte: 1.151 g/mL · 1.151 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.422(lit.)
Flammpunkt: 163 °F · 163 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Liquid
Wichte: 1.151 · 1.151
Farbe: Clear colorless
Wasserlöslichkeit: Reacts with water.
BRN: 970503 · 970503
InChI: InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3
InChIKey: DUVOZUPPHBRJJO-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CN=C=O
CAS Datenbank: 2949 · 2949-22-6(CAS DataBase Reference)
EPA chemische Informationen: Acetic acid, isocyanato-, ethyl ester (2949-22-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (96%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (96%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (88%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (98%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (96%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 10 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (96%)；Skin Irrit. 2 (96%)；Skin Sens. 1 (88%)；Eye Irrit. 2 (98%)；Resp. Sens. 1 (98%)；STOT SE 3 (96%)

Sicherheitsdaten

F: 21
wgk: 3
tsca: TSCA listed
ridadr: 2206
hs_code: 29291000
RTECS-Nr.: AI4450000
risk_code: 36/37/38-42
hazard_code: Xn,Xi
safety_code: 23-26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationAcetic acid, 2-isocyanato-, ethyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenEthyl isocyanate is a carboxylate organic compound and can be used in various chemial synthesis.Ethyl isocyanatoacetate has been used in the preparation of:6-(carboxymethylureido)-(±)-nicotine (CMUNic), nicotine immunogenethyl 8-carbamoyl-4-oxo-3,4-dihydroimidazo[5,1-d]-1,2,3,5-tetrazin-3-ylacetateimidazo[1,2-c]-quinazoline-2,5-(3H,6H)dione