Grundinformationen
- Standard-SMILES
O=[N+]([O-])c1ccc(Cl)c2nonc12- InChIKey
IGHBXJSNZCFXNK-UHFFFAOYSA-N- Summenformel
- C6H2ClN3O3
- Durchschnittliche Molmasse
- 199,55 g/mol
- Monoisotopische Masse
- 198,9784686
Überblick
4-chloro-7-nitrobenzofurazan is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, a fluorescent probe, a fluorochrome and an EC 3.6.1.3 (adenosinetriphosphatase) inhibitor. It is a C-nitro compound, an organochlorine compound and a benzoxadiazole.
Namen und Bezeichner
- Bevorzugter Name
- NBD-Cl
- IUPAC
- 4-chloro-7-nitro-2,1,3-benzoxadiazole
- Lokaler Name
- 4-Chlor-7-nitrobenzo-2-oxa-1,3-diazol
- Englischer Name
- 4-Chloro-7-nitrobenzofurazan
- Summenformel
- C6H2ClN3O3
- Molmasse
- 199.55
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
10199-89-0- PubChem CID
- 25043
- DTXSID
DTXSID2064995- ChEMBL
CHEMBL1743207- ChEBI
CHEBI:78878- UNII
- EQF2794IRE
- EC Number
- 233-496-4
- Nikkaji
- J76.301B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 84,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 222
Physikochemische Eigenschaften
- Schmelzpunkt
- 97 · 97-99 °C(lit.)
- Siedepunkt
- 333.1 · 333.1±45.0 °C(Predicted)
- Dichte
- 2.0589 · 2.0589 (rough estimate)
- Brechungsindex
- 1.581 · 1.5810 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- Soluble in methanol, dimethylsulfoxide, dimethylformamide and chloroform.
- Aggregatzustand
- Crystalline Powder
- pka
- -5.65 · -5.65±0.50(Predicted)
- Farbe
- Yellow to light brown
- Wasserlöslichkeit
- soluble
- BRN
- 614212 · 614212
- InChI
- InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
- InChIKey
- IGHBXJSNZCFXNK-UHFFFAOYSA-N
- SMILES
- N1=C2C([N+]([O-])=O)=CC=C(Cl)C2=NO1
- CAS Datenbank
- 10199 · 10199-89-0(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2,1,3-Benzoxadiazole, 4-chloro-7-nitro- (10199-89-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (23.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 164 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzofurazan, 4-chloro-7-nitro-
2,1,3-Benzoxadiazole, 4-chloro-7-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Sicherheitsdaten
- F
- 10-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29349990
- RTECS-Nr.
- DF8002400
- risk_code
- 22-36/38
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Verwendung und Herstellung
Anwendungen
Verwenden4-Chloro-7-nitrobenzofurazan is nonfluorescent until it reacts with primary or secondary amines to produce a fluorescent product. 4-Chloro-7-nitrobenzofurazan has been extensively used as a derivatizing reagent for chromatography analysis of amino acids and low molecular weight amines.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: A benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group.
Zugehörige Reaktionen
Verknüpfte Notizen
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