Ethyl-4-isocyanatobenzoat

Ethyl 4-isocyanatobenzoate

HCID 589805

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Grundinformationen

CAS: 30806-83-8
Standard-SMILES: CCOC(=O)c1ccc(N=C=O)cc1
InChIKey: CFEPCPHKICBCJV-UHFFFAOYSA-N
Summenformel: C10H9NO3
Durchschnittliche Molmasse: 191,18 g/mol
Monoisotopische Masse: 191,05824315

Namen und Bezeichner

Bevorzugter Name: Ethyl 4-isocyanatobenzoate
IUPAC: ethyl 4-isocyanatobenzoate
Lokaler Name: Ethyl-4-isocyanatobenzoat
Englischer Name: ETHYL 4-ISOCYANATOBENZOATE
Summenformel: C10H9NO3
Molmasse: 191.18

Namen und Synonyme

Ethyl 4-isocyanatobenzoate30806-83-8EINECS 250-344-2DTXSID60184815RefChem:595455DTXCID00107306250-344-24-(Ethoxycarbonyl)Phenyl IsocyanateBenzoic acid, 4-isocyanato-, ethyl esterMFCD000020274-Ethoxycarbonyphenyl isocyanate4-isocyanato-benzoic acid ethyl ester

Weitere Namen anzeigen

THYL 4-ISOCYANATOBENZOATE2-ethyl-4-isocyanatobenzoate4-CARBETHOXY-PHENYLISOCYANATEEthyl 4-isocyanatobenzoate 97%Ethyl 4-isocyanatobenzoate, 99+%

4-Ethoxycarbonylphenyl isocyanateETHYL4-ISOCYANATOBENZOATEethyl p-isocyanatobenzoatep-carbethoxyphenylisocyanateEthyl para-isocyanatobenzoateSCHEMBL763374-Carboethoxyphenyl isocyanate4-Carbethoxy phenyl isocyanate

Datenbank-Bezeichner

CAS: 30806-83-8
PubChem CID: 589805
DTXSID: DTXSID60184815
EC Number: 250-344-2
Nikkaji: J287.395H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 55,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 238

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 27 · 27-29 °C(lit.)
Siedepunkt: 118 · 118-119 °C0.8 mm Hg(lit.)
Dichte: 1.2722 · 1.2722 (rough estimate)
Brechungsindex: 1.531 · 1.5310 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
Wasserlöslichkeit: Hydrolyses in water.
BRN: 882021 · 882021
InChI: 1S/C10H9NO3/c1-2-14-10(13)8-3-5-9(6-4-8)11-7-12/h3-6H,2H2,1H3
InChIKey: CFEPCPHKICBCJV-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(cc1)N=C=O
CAS Datenbank: 30806 · 30806-83-8

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2206
hs_code: 29291000
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi
safety_code: 26-27-37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl 4-isocyanatobenzoate was used in the preparation of cellulose carbamate and ester derivatives. It was also used in the preparation of ethyl 4-(3-(4-oxo-6-tridecyl-1,4-dihydropyrimidin-2-yl)ureido)benzoate and ethyl 4-(2-oxocyclohexanecarboxamido)benzoate.