2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile

HCID 3916227

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Grundinformationen

CAS: 59577-32-1
Standard-SMILES: COc1ccc(COC(=O)ON=C(C#N)c2ccccc2)cc1
InChIKey: IPRBOQUKBZNCAG-UHFFFAOYSA-N
Summenformel: C17H14N2O4
Durchschnittliche Molmasse: 310,3 g/mol
Monoisotopische Masse: 310,09535693

Namen und Bezeichner

Bevorzugter Name: 2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile
IUPAC: [[cyano(phenyl)methylidene]amino] (4-methoxyphenyl)methyl carbonate
Englischer Name: 2-(4-METHOXYBENZYLOXYCARBONYLOXYIMINO)-2-PHENYLACETONITRILE
Summenformel: C17H14N2O4
Molmasse: 310.3

Namen und Synonyme

2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile59577-32-1DTXSID70397939RefChem:252468DTXCID60348798623-505-3[[cyano(phenyl)methylidene]amino] (4-methoxyphenyl)methyl carbonateSCHEMBL6754662(Z)-[CYANO(PHENYL)METHYLIDENE]AMINO (4-METHOXYPHENYL)METHYL CARBONATEIPRBOQUKBZNCAG-UHFFFAOYSA-NDB-0534172-(4-methoxybenzyl)oxycarbonyloxyimino-2-phenylacetonitrile

Weitere Namen anzeigen

MOZ-ON(Z)-N-((4-METHOXYBENZYLOXY)CARBONYLOXY) BENZIMIDOYL CYANIDE2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenyl-acetonitrilBenzeneacetonitrile, α-[[[[(4-methoxyphenyl)methoxy]carbonyl]oxy]imino]- (9CI)

[({[(4-Methoxyphenyl)methoxy]carbonyl}oxy)imino](phenyl)acetonitrile

Datenbank-Bezeichner

CAS: 59577-32-1
PubChem CID: 3916227
DTXSID: DTXSID70397939
EC Number: 623-505-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 80,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 7
Schwere Atome: 23
Formalladung: 0
Komplexität: 454

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-115 °C (lit.)
Siedepunkt: 445.125 · 445.125±47.00 °C(Press: 760.00 Torr)(predicted)
Dichte: 1.164 · 1.164±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
BRN: 3006152 · 3006152
InChI: 1S/C17H14N2O4/c1-21-15-9-7-13(8-10-15)12-22-17(20)23-19-16(11-18)14-5-3-2-4-6-14/h2-10H,12H2,1H3/b19-16-
InChIKey: IPRBOQUKBZNCAG-MNDPQUGUSA-N
SMILES: COc1ccc(COC(=O)O\N=C(\C#N)c2ccccc2)cc1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

F: 10-21
wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile (MOZ-ON) is suitable for use in the synthesis of biotinylated ampicillin sulfone, a bifunctional mechanism-based inhibitor for the selection of active site serine β-lactamases.