Benzylharnstoff

Benzylurea

HCID 10853CAS 538-32-9

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Grundinformationen

Standard-SMILES: NC(=O)NCc1ccccc1
InChIKey: RJNJWHFSKNJCTB-UHFFFAOYSA-N
Summenformel: C8H10N2O
Durchschnittliche Molmasse: 150,18 g/mol
Monoisotopische Masse: 150,07931295

Namen und Bezeichner

Bevorzugter Name: Benzylurea
IUPAC: benzylurea
Lokaler Name: Benzylharnstoff
Englischer Name: Benzylurea
Summenformel: C8H10N2O
Molmasse: 150.18

Namen und Synonyme

Benzylurea1-BenzylureaN-BenzylureaBenzylcarbamideUrea, (phenylmethyl)-PhenylmethylureaUREA, BENZYL-N-(Phenylmethyl)ureaEINECS 208-689-1BRN 2208083NSC 109103UNII-0K14I09J76

Weitere Namen anzeigen

benzyl-ureAKOS B028826Benzylurea98%Benzylurea,93%Benzylurea >benzylcarbamide

AI3-61350BENZYLUREA [MI]0K14I09J76NSC-109103RJNJWHFSKNJCTB-UHFFFAOYSA-DTXSID10202078EC 208-689-14-12-00-02253 (Beilstein Handbook Reference)

Datenbank-Bezeichner

CAS: 538-32-9
PubChem CID: 10853
DTXSID: DTXSID10202078
ChEMBL: CHEMBL1878784
UNII: 0K14I09J76
EC Number: 208-689-1
Nikkaji: J83.757A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 130

Physikochemische Eigenschaften

Schmelzpunkt: 149 · 149-151 °C(lit.)
Siedepunkt: 271.72 °C · 271.72°C (rough estimate)
Dichte: 1.1392 · 1.1392 (rough estimate)
Brechungsindex: 1.618 · 1.6180 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 17 g/l · 17g/l
Aggregatzustand: Powder
pka: 14.18 · 14.18±0.50(Predicted)
Farbe: White to off-white
Wasserlöslichkeit: Slightly soluble in water.
Merck: 14 · 14,1147
BRN: 2208083 · 2208083
InChI: InChI=1S/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
InChIKey: RJNJWHFSKNJCTB-UHFFFAOYSA-N
SMILES: N(CC1=CC=CC=C1)C(N)=O
LogP: 0.73 at · 0.73 at 20℃
CAS Datenbank: 538 · 538-32-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Warning

H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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.；Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.；There are 2 notifications provided by 5 of 6 reports by companies with hazard statement code(s).；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.