Isocyanic acid, p-methoxybenzyl-

HCID 187910CAS 56651-60-6

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Grundinformationen

Standard-SMILES: COc1ccc(CN=C=O)cc1
InChIKey: QRBHVARIMDDOOV-UHFFFAOYSA-N
Summenformel: C9H9NO2
Durchschnittliche Molmasse: 163,17 g/mol
Monoisotopische Masse: 163,06332853

Namen und Bezeichner

Bevorzugter Name: Isocyanic acid, p-methoxybenzyl-
IUPAC: 1-(isocyanatomethyl)-4-methoxybenzene
Englischer Name: 4-Methoxybenzyl isocyanate
Summenformel: C9H9NO2
Molmasse: 163.17

Namen und Synonyme

56651-60-6p-Methoxybenzyl isocyanateIsocyanic acid, p-methoxybenzyl-DTXSID50205220RefChem:791720DTXCID501277114-Methoxybenzyl isocyanate1-(isocyanatomethyl)-4-methoxybenzene4-MethoxybenzylisocyanateMFCD00673064Benzene, 1-(isocyanatomethyl)-4-methoxy-(4-methoxyphenyl)methanisocyanate

Weitere Namen anzeigen

4-METHOXYBENZYL ISOCYANATE 98%4-Methoxybenzyl isocyanate ,98%1-(Isocyanatomethyl)-4-methoxybenzene, 4-(Isocyanatomethyl)phenyl methyl ether, 4-(Isocyanatomethyl)anisole

1-(isocyanatomethyl)-4-methoxy-benzenep-methoxybenzylisocyanatep-metoxybenzyl-isocyanate4-methoxybenyl isocyanatep-methoxybenzyl-isocyanate4-Methoxybenzyl isocyanate,SCHEMBL53724-Methoxybenzyl isocyanate,99%

Datenbank-Bezeichner

CAS: 56651-60-6
PubChem CID: 187910
DTXSID: DTXSID50205220
EC Number: 628-280-5
Nikkaji: J1.921.057J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 38,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Siedepunkt: 60 · 60-66 °C/0.6 mmHg (lit.)
Dichte: 1.143 g/mL · 1.143 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.433(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
InChIKey: QRBHVARIMDDOOV-UHFFFAOYSA-N
SMILES: C1(CN=C=O)=CC=C(OC)C=C1
CAS Datenbank: 56651 · 56651-60-6(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, 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 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 2206PSN1B 6.1 / PGIII
hs_code: 29291090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
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-Methoxybenzyl isocyanate (p-Methoxybenzyl isocyanate) may be used in the synthesis of 1-(4-methoxybenzyl)-3-{2-[(4-nitrophenyl)amino]ethyl}urea and 1-(4-methoxybenzyl)-3-{2-[(5-nitropyridin-2-yl)amino]ethyl} urea.It may be used in the multi-step synthesis of:diimidazodiazepine containing 5:7:5-fused heterocycle2-deoxy-2-ureido-D-ribo-hexulofuranosonamidebicyclic guanidine core of batzelladine A