4-Phenoxyphenyl isocyanate

HCID 2734896CAS 59377-19-4

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C=Nc1ccc(Oc2ccccc2)cc1
InChIKey: PNBUGOFIKAHZRW-UHFFFAOYSA-N
Summenformel: C13H9NO2
Durchschnittliche Molmasse: 211,22 g/mol
Monoisotopische Masse: 211,06332853

Namen und Bezeichner

Bevorzugter Name: 4-Phenoxyphenyl isocyanate
IUPAC: 1-isocyanato-4-phenoxybenzene
Englischer Name: 4-Phenoxyphenyl isocyanate
Summenformel: C13H9NO2
Molmasse: 211.22

Namen und Synonyme

4-Phenoxyphenyl isocyanate59377-19-4DTXSID70370560RefChem:295411DTXCID50321595626-491-71-isocyanato-4-phenoxybenzene4-Phenoxyphenylisocyanate1-isocyanato-4-phenoxy-benzeneBenzene, 1-isocyanato-4-phenoxy-MFCD00013876p-phenoxyphenylisocyanate

Weitere Namen anzeigen

p-Phenoxyphenyl isocyanate4-Isocyanatodiphenyl ether4-Phenoxyphenyl isocyanate 98%4-Phenoxyphenyl isocyanate,98%4-phenoxyphenylisonitrileacidester4-Phenoxyphenyl isocyanate, 98% 5GR4-Phenoxyphenyl isocyanate, 98% 1GR

4-phenoxy phenyl isocyanate4-phenyloxyphenyl isocyanate1-isocyanato-4-phenoxy benzene4-Phenoxyphenyl isocyanate, 98%AKOS0052067084-phenoxybenzenisocyanate4-phenoxyphenyl-isocyanateFT-0619373

Datenbank-Bezeichner

CAS: 59377-19-4
PubChem CID: 2734896
DTXSID: DTXSID70370560
EC Number: 626-491-7
Nikkaji: J308.901K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,5
Polarare Oberfläche (TPSA): 38,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 247

Physikochemische Eigenschaften

Siedepunkt: 170 °C/3 · 170 °C/3 mmHg (lit.)
Dichte: 1.169 g/mL · 1.169 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.595(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
BRN: 393196 · 393196
InChI: 1S/C13H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12/h1-9H
InChIKey: PNBUGOFIKAHZRW-UHFFFAOYSA-N
SMILES: O=C=Nc1ccc(Oc2ccccc2)cc1
CAS Datenbank: 59377 · 59377-19-4(CAS DataBase Reference)

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, P316, 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 45 reports by companies from 5 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: UN 2206 6.1/PG 3
hs_code: 29291000
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
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

Verwenden4-Phenoxyphenyl Isocyanate is a reagent used for the preparation of piperazinylquinazoline ureas by condensation of piperazinylquinazoline with aryl isocyanates. It is also reported to be used for the synthesis and evaluation of urea-based indazoles.