Naphthalic anhydride, 3-nitro-

HCID 18194CAS 3027-38-1

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Grundinformationen

Standard-SMILES: O=C1OC(=O)c2cc([N+](=O)[O-])cc3cccc1c23
InChIKey: FLFLZYYDLIKGJQ-UHFFFAOYSA-N
Summenformel: C12H5NO5
Durchschnittliche Molmasse: 243,17 g/mol
Monoisotopische Masse: 243,01677226

Namen und Bezeichner

Bevorzugter Name: Naphthalic anhydride, 3-nitro-
IUPAC: 7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
Englischer Name: 3-NITRO-1,8-NAPHTHALIC ANHYDRIDE
Summenformel: C12H5NO5
Molmasse: 243.17

Namen und Synonyme

3-Nitro-1,8-naphthalic anhydrideNAPHTHALIC ANHYDRIDE, 3-NITRO-3-Nitronaphthalic anhydride1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 5-nitro-NSC 323261H,3H-Naphtho(1,8-cd)pyran-1,3-dione, 5-nitro-BRN 0023762DTXSID101843605-17-11-00495 (Beilstein Handbook Reference)RefChem:831985DTXCID20106851629-274-5

Weitere Namen anzeigen

SKL058NSC323263-nitro-naphthalicanhydrid3-NITRO-1,8-NAPHTHALIC ANHYDRIDE 99%3-Nitro-1,8-naphthalic anhydride,99%

3027-38-15-Nitrobenzo[de]isochromene-1,3-dione5-Nitro-1H,3H-benzo[de]isochromene-1,3-dioneMFCD000069267-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione5-nitro-1h,3h-naphtho[1,8-cd]pyran-1,3-dioneSCHEMBL1565380CHEMBL2323376

Datenbank-Bezeichner

CAS: 3027-38-1
PubChem CID: 18194
DTXSID: DTXSID10184360
ChEMBL: CHEMBL2323376
UNII: FPU8T5W9GP
EC Number: 629-274-5
Nikkaji: J236.690H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 89,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 18
Formalladung: 0
Komplexität: 415

Physikochemische Eigenschaften

Schmelzpunkt: 247 · 247-249 °C (dec.) (lit.)
Siedepunkt: 386.04 °C · 386.04°C (rough estimate)
Dichte: 1.4429 · 1.4429 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
Aggregatzustand: Powder
Farbe: Light yellow to beige or light brown
BRN: 23762 · 23762
InChI: InChI=1S/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H
InChIKey: FLFLZYYDLIKGJQ-UHFFFAOYSA-N
SMILES: C1(=O)OC(=O)C2=CC([N+]([O-])=O)=CC3=C2C1=CC=C3
CAS Datenbank: 3027 · 3027-38-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 07-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19205

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10-21
wgk: 3
hs_code: 29163900
RTECS-Nr.: QK5370000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Nitro-1,8-naphthalic anhydride is a reagent used to synthesize a monoboronic acid fluorescent sensor that exhibits emission suitable for ratiometric testing and also displays sensitivity for glucose relative to fructose and galactose. 3-Nitro-1,8-naphthalic anhydride is also used as a starting reagent in the synthesis of 5-substituted naphthalimide derivatives which exhibit high anti-cancer activity.