Grundinformationen
- Standard-SMILES
O=C1C(=O)c2cccc3cccc1c23- InChIKey
AFPRJLBZLPBTPZ-UHFFFAOYSA-N- Summenformel
- C12H6O2
- Durchschnittliche Molmasse
- 182,17 g/mol
- Monoisotopische Masse
- 182,03677943
Überblick
Acenaphthoquinone is an orthoquinone that is the 1,2-dioxo derivative of acenaphthene. It has a role as an epitope and a chain carrier. It derives from a hydride of an acenaphthene.
Namen und Bezeichner
- Bevorzugter Name
- Acenaphthenequinone
- IUPAC
- acenaphthylene-1,2-dione
- Lokaler Name
- Acenaphthenchinon
- Englischer Name
- Acenaphthenequinone
- Summenformel
- C12H6O2
- Molmasse
- 182.17
Namen und Synonyme
Acenaphthenequinone82-86-0acenaphthylene-1,2-dione1,2-ACENAPHTHYLENEDIONEAcenaphthoquinoneAcenaphthenedione1,2-AcenaphthenedioneAcenaphthaquinone1,2-AcenaphthenequinoneAcenaphthylenequinoneAcenaphthylene-1,2-quinone1,2-Diketoacenaphthene
Weitere Namen anzeigen
ACQACENAPHTHEQUINONEAKOS 92207
DTXSID70494293950D6UEIQCHEBI:15342NSC-7656DTXCID6029389RefChem:411067201-441-3MFCD00003805
Datenbank-Bezeichner
- CAS
82-86-0- PubChem CID
- 6724
- DTXSID
DTXSID7049429- ChEMBL
CHEMBL395653- ChEBI
CHEBI:15342- UNII
- 3950D6UEIQ
- EC Number
- 201-441-3
- Nikkaji
- J192.605E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 34,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 267
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesCrystal structure
PesticidesPesticides -> Fungicides
LogP1.95
Color/FormYELLOW NEEDLES FROM ACETIC ACID
SolubilityINSOL IN WATER; SLIGHTLY SOL IN ACETIC ACID; SLIGHTLY SOL IN ALC, HOT BENZENE; HOT PETROLEUM ETHER
Melting Point261 °C
Vapor Pressure0.0000157 [mmHg]
Physical DescriptionYellow solid; [HSDB] Yellow powder; [MSDSonline]
Collision Cross Section
145.51 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
143.8 Ų [M+H]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 249 · 249-252 °C (dec.) (lit.)
- Siedepunkt
- 67 C · 67 C
- Dichte
- 1.48 · 1.4800
- Brechungsindex
- 1.6086 · 1.6086 (estimate)
- storage temp.
- Refrigerator
- Löslichkeit
- Chloroform
- Aggregatzustand
- Powder and Granules
- Farbe
- Ochre
- Wasserlöslichkeit
- INSOLUBLE
- BRN
- 879172 · 879172
- InChI
- InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
- InChIKey
- AFPRJLBZLPBTPZ-UHFFFAOYSA-N
- SMILES
- C1(=O)C2C3C(C=CC=2)=CC=CC=3C1=O
- CAS Datenbank
- 82 · 82-86-0(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1,2-Acenaphthylenedione(82-86-0)
- EPA chemische Informationen
- 1 · 1,2-Acenaphthylenedione (82-86-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationAcenaphthenequinone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Human Toxicity ExcerptsQUINONES...SHOWN TO BE RESPONSIBLE FOR BROWN DISCOLORATION OF CORNEA & EXPOSED BULBAR CONJUNCTIVA WHICH GRADUALLY DEVELOPED IN WORKERS WHO WERE EXPOSED TO VAPORS ASSOCIATED WITH MFR...OF SYNTHETIC ANILINE DYES. /QUINONES/
Non-Human Toxicity ExcerptsCONJUGATED DOUBLE BONDS IN QUINONE RINGS ARE VERY REACTIVE CHEM, ESP WITH SULFHYDRYL GROUPS. PRESUMABLY AS RESULT OF THIS REACTIVITY, QUINONES COMMONLY INHIBIT MITOTIC PROCESSES, INACTIVATE ENZYMES, & DENATURE PROTEINS. /QUINONES/
Non-Human Toxicity ValuesLD50 ALTERNARIA SOLAN: 10 PPM ON SLIDES
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2920
- hs_code
- 29146990
- RTECS-Nr.
- AB1024500
- risk_code
- 36/37/38
- Toxizität
- LD50 unr-rat: 728 mg/kg RPTOAN 41,146,78
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 82-86-0(Hazardous Substances Data)
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Uses
Used as fungicide; [HSDB]
Farming (Pesticides) [Category: Industry]
FUNGICIDE
DYE SYNTHESIS /QUINONES/
General Manufacturing Information1,2-Acenaphthylenedione: ACTIVE
Anwendungen
VerwendenAcenaphthenequinone is used in the preparation of acetylcholinesterase inhibitory agents. It is also used in the preparation of turn-on sensors for cysteine/homocysteine and its application in bioimaging. Further, it is used as an intermediate in manufacturing of dyes and pharmaceuticals. In addition to this, it is used in chemical research as a drug and therapeutic agent.
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Ergänzende Hinweise
DefinitionChEBI: A member of the class of orthoquinones that is the 1,2-dioxo derivative of acenaphthene.
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