6-Nitrophthalide

HCID 223584CAS 610-93-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C1OCc2ccc([N+](=O)[O-])cc21
InChIKey: RNWGZXAHUPFXLL-UHFFFAOYSA-N
Summenformel: C8H5NO4
Durchschnittliche Molmasse: 179,13 g/mol
Monoisotopische Masse: 179,02185764

Namen und Bezeichner

Bevorzugter Name: 6-Nitrophthalide
IUPAC: 6-nitro-3H-2-benzofuran-1-one
Englischer Name: 6-Nitrophthalide
Summenformel: C8H5NO4
Molmasse: 179.13

Namen und Synonyme

6-Nitrophthalide610-93-56-nitro-1,3-dihydro-2-benzofuran-1-oneNSC 113321,3-Dihydro-6-nitrobenzo[c]furan-1-one1,3-Dihydro-6-nitrobenzo(c)furan-1-oneRefChem:544099676-656-26-Nitroisobenzofuran-1(3H)-one6-Nitro-3H-isobenzofuran-1-one6-nitro-3H-2-benzofuran-1-oneMFCD00033529

Weitere Namen anzeigen

AKOS 237-806-NITROPHTALIDEBUTTPARK 33\04-92RARECHEM AR PA 00386-Nitrophthalide,97%6-Nitrophthalide, 97% 1GR

6-nitro-1(3H)-isobenzofuranone1(3H)-Isobenzofuranone, 6-nitro-6-Nitro-2-benzofuran-1(3H)-one35QB7T32YCPhthalide, 6-nitro-NSC11332Maybridge1_005101NSC-11332

Datenbank-Bezeichner

CAS: 610-93-5
PubChem CID: 223584
DTXSID: DTXSID00870684
ChEMBL: CHEMBL2144021
UNII: 35QB7T32YC
EC Number: 676-656-2
Nikkaji: J95.080G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 247

Physikochemische Eigenschaften

Schmelzpunkt: 140 · 140-145 °C(lit.)
Siedepunkt: 311.63 °C · 311.63°C (rough estimate)
Dichte: 1.4908 · 1.4908 (rough estimate)
Brechungsindex: 1.516 · 1.5160 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
Farbe: Pale yellow
Wasserlöslichkeit: 0.4 g/L · 0.4g/L(25 ºC)
CAS Datenbank: 610 · 610-93-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 6 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 (16.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29322090
risk_code: 20/21/22-36/37/38
hazard_code: Xi
safety_code: 24/25-37-26
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6-Nitrophthalide is a fluorescent heterocycle that can be used as a probe for specific inhibition. It is homologous to other fluorescent probes such as fluorescein, nitrobenzene, and nitrophenol. It has been shown to have inhibitory properties against triazole and dipole, which are catalytic asymmetric. 6-Nitrophthalide has also been shown to have the ability to inhibit the oxidation of aldehydes.