Benzyl hydroxycarbamate

HCID 18907CAS 3426-71-9

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Grundinformationen

Standard-SMILES: O=C(NO)OCc1ccccc1
InChIKey: PQBSPTAPCMSZAA-UHFFFAOYSA-N
Summenformel: C8H9NO3
Durchschnittliche Molmasse: 167,16 g/mol
Monoisotopische Masse: 167,05824315

Namen und Bezeichner

Bevorzugter Name: Benzyl hydroxycarbamate
IUPAC: benzyl N-hydroxycarbamate
Englischer Name: BENZYL N-HYDROXYCARBAMATE
Summenformel: C8H9NO3
Molmasse: 167.16

Namen und Synonyme

Benzyl N-hydroxycarbamate3426-71-9Benzyl hydroxycarbamateN-BenzyloxycarbonylhydroxylamineN-Cbz-hydroxylamineN-(Benzyloxycarbonyl)hydroxylamineCarbamic acid, hydroxy-, phenylmethyl esterAB5I7L0KH1CCRIS 5076CARBAMIC ACID, HYDROXY-, BENZYL ESTERBRN 1074034N-Hydroxycarbamic Acid Benzyl Ester

Weitere Namen anzeigen

Z-HNOHZ-NHOHCbz-NH-OHN-Z-HYDROXYLAMINEBenyl N-hydroxycarbameBenyl N-hydroxycarbaMateN-CARBOBENZOXYHYDROXYLAMINE

Carbamic acid, N-hydroxy-, phenylmethyl esterNSC 5285061-06-00-00221 (Beilstein Handbook Reference)NSC-528506DTXSID20187827RefChem:566756DTXCID80110318679-666-5

Datenbank-Bezeichner

CAS: 3426-71-9
PubChem CID: 18907
DTXSID: DTXSID20187827
ChEMBL: CHEMBL1086896
UNII: AB5I7L0KH1
EC Number: 679-666-5、918-213-0
Nikkaji: J265.508J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 58,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 143

Physikochemische Eigenschaften

Schmelzpunkt: 65 · 65-70 °C(lit.)
Siedepunkt: 295.73 °C · 295.73°C (rough estimate)
Dichte: 1.2917 · 1.2917 (rough estimate)
Brechungsindex: 1.557 · 1.5570 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 9.2 · 9.20±0.23(Predicted)
Farbe: White
BRN: 1074034 · 1074034
InChI: InChI=1S/C8H9NO3/c10-8(9-11)12-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)
InChIKey: PQBSPTAPCMSZAA-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)(=O)NO
CAS Datenbank: 3426 · 3426-71-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 3 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 (66.7%)

Sicherheitsdaten

F: 21
wgk: 3
hs_code: 29280000
RTECS-Nr.: FB1600000
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenN-(Benzyloxycarbonyl)hydroxylamine reacts with cyclohepta-1,3-diene to produce 6-oxa-7-aza-bicyclo[3.2.2]non-8-ene-7-carboxylic acid benzyl ester.