Bis(4-nitrophenyl)ether

1,1'-Oxybis(4-nitrobenzene)

HCID 7568CAS 101-63-3

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MWAGUKZCDDRDCS-UHFFFAOYSA-N
Summenformel: C12H8N2O5
Durchschnittliche Molmasse: 260,2 g/mol
Monoisotopische Masse: 260,04332136

Namen und Bezeichner

Bevorzugter Name: 1,1'-Oxybis(4-nitrobenzene)
IUPAC: 1-nitro-4-(4-nitrophenoxy)benzene
Lokaler Name: Bis(4-nitrophenyl)ether
Englischer Name: 4,4'-Dinitrodiphenyl ether
Summenformel: C12H8N2O5
Molmasse: 260.2

Namen und Synonyme

4,4'-Dinitrodiphenyl ether101-63-3p-Nitrophenyl etherBis(4-nitrophenyl) etherDi-4-nitrophenyl etherEther, bis(p-nitrophenyl)p,p'-Dinitrodiphenyl etherOxybis(4-nitrobenzene)1,1'-Oxybis(4-nitrobenzene)Bis(p-nitrophenyl) etherOxybis[4-nitrobenzene]DTXSID0026676

Weitere Namen anzeigen

4,4'-DINITRODIPHENYL OXIDESKL6864-NITROPHENYLETHERDINITROPHENYLETHERdi-4-nitrophenyletherPARA-NITROPHENYLETHER

T852Y5UXCENSC-8740DTXCID3066761,1'-Oxybis[4-nitrobenzene]RefChem:568922202-961-31-Nitro-4-(4-nitrophenoxy)benzene4,4'-Oxybis(nitrobenzene)

Datenbank-Bezeichner

CAS: 101-63-3
PubChem CID: 7568
DTXSID: DTXSID0026676
ChEMBL: CHEMBL2270117
UNII: T852Y5UXCE
EC Number: 202-961-3
Nikkaji: J60.187J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 101 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 19
Formalladung: 0
Komplexität: 290

Physikochemische Eigenschaften

Schmelzpunkt: 140 · 140-145 °C(lit.)
Siedepunkt: 403.46 °C · 403.46°C (rough estimate)
Dichte: 1.3933 · 1.3933 (rough estimate)
Brechungsindex: 1.636 · 1.6360 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: Light yellow to Amber to Dark green
Henry's Law Constant: 5.4 · 5.4×103 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKey: MWAGUKZCDDRDCS-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Oc2ccc(cc2)[N+]([O-])=O)cc1
CAS Datenbank: 101 · 101-63-3(CAS DataBase Reference)
EPA chemische Informationen: Bis(4-nitrophenyl) ether (101-63-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): 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 40 reports by companies from 3 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.